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Pentoxifylline

2D Structure
3D Structure
Source:
General
Identifier MM16624
SMILES CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey BYPFEZZEUUWMEJ-UHFFFAOYSA-N
MW [Da] 278.31

Automatically obtained from RDkit software.
LogP 0.19

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
3-isobutyl-1-methylxanthine
Similarity: 0.8116
Similarity to 3-isobutyl-1-methylxanthine
Tanimoto metric 0.8116
Cosine metric 0.8967
Dice metric 0.896
MW:
222.25
PI:
0
Total passive interactions
Pentoxifylline
 1
3-isobutyl-1-methylxanthine
 0
LogP:
0.08
AI:
2
Total active interactions
Pentoxifylline
 3
3-isobutyl-1-methylxanthine
 2
Caffeine
Similarity: 0.8023
Similarity to Caffeine
Tanimoto metric 0.8023
Cosine metric 0.8957
Dice metric 0.8903
MW:
194.19
PI:
124
Total passive interactions
Pentoxifylline
 1
Caffeine
 124
LogP:
-1.03
AI:
3
Total active interactions
Pentoxifylline
 3
Caffeine
 3
Theobromine
Similarity: 0.7209
Similarity to Theobromine
Tanimoto metric 0.7209
Cosine metric 0.8491
Dice metric 0.8378
MW:
180.17
PI:
10
Total passive interactions
Pentoxifylline
 1
Theobromine
 10
LogP:
-1.04
AI:
0
Total active interactions
Pentoxifylline
 3
Theobromine
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+8 more

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Methods

Computed
QSAR

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Target
Uniprot ID
Type
pKm
pEC50
pKi
pIC50
Primary
reference
Secondary
reference
Note
ABCC2
Non-inhibitor
3.88

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

ABCC3
Non-inhibitor
3.88

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

ABCC4
Non-inhibitor
3.88

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Morgan RE, van Staden CJ, Chen Y, Kalyanaraman N, Kalanzi J, Dunn RT, Afshari CA, Hamadeh HK.: A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci, Volume 136 (1), 2013

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024

Zdrazil B, Felix E, Hunter F, Manners EJ, Blackshaw J, Corbett S, de Veij M, Ioannidis H, Lopez DM, Mosquera JF, Magarinos MP, Bosc N, Arcila R, Kizilören T, Gaulton A, Bento AP, Adasme MF, Monecke P, Landrum GA, Leach AR.: The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods. Nucleic Acids Res, Volume 52 (d1), D1180-D1192, 2024