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Rolofylline

2D Structure
3D Structure
Source:
General
Identifier MM17336
SMILES CCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCC)c1=O
InChIKey PJBFVWGQFLYWCB-UHFFFAOYSA-N
MW [Da] 356.47

Automatically obtained from RDkit software.
LogP 2.78

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Pentoxifylline
Similarity: 0.6892
Similarity to Pentoxifylline
Tanimoto metric 0.6892
Cosine metric 0.8209
Dice metric 0.816
MW:
278.31
PI:
1
Total passive interactions
Rolofylline
 1
Pentoxifylline
 1
LogP:
0.19
AI:
3
Total active interactions
Rolofylline
 3
Pentoxifylline
 3
Linagliptin
Similarity: 0.602
Similarity to Linagliptin
Tanimoto metric 0.602
Cosine metric 0.7567
Dice metric 0.7516
MW:
472.55
PI:
2
Total passive interactions
Rolofylline
 1
Linagliptin
 2
LogP:
1.15
AI:
1
Total active interactions
Rolofylline
 3
Linagliptin
 1
Caffeine
Similarity: 0.582
Similarity to Caffeine
Tanimoto metric 0.582
Cosine metric 0.7537
Dice metric 0.7358
MW:
194.19
PI:
124
Total passive interactions
Rolofylline
 1
Caffeine
 124
LogP:
-1.03
AI:
3
Total active interactions
Rolofylline
 3
Caffeine
 3
+5 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
SLC22A11
Non-inhibitor
4.68

Enomoto A, Takeda M, Shimoda M, Narikawa S, Kobayashi Y, Kobayashi Y, Yamamoto T, Sekine T, Cha SH, Niwa T, Endou H.: Interaction of human organic anion transporters 2 and 4 with organic anion transport inhibitors. J Pharmacol Exp Ther, Volume 301 (3), 2002

Enomoto A, Takeda M, Shimoda M, Narikawa S, Kobayashi Y, Kobayashi Y, Yamamoto T, Sekine T, Cha SH, Niwa T, Endou H.: Interaction of human organic anion transporters 2 and 4 with organic anion transport inhibitors. J Pharmacol Exp Ther, Volume 301 (3), 2002

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

SLC22A6
Inhibitor
5.11

Takeda M, Narikawa S, Hosoyamada M, Cha SH, Sekine T, Endou H.: Characterization of organic anion transport inhibitors using cells stably expressing human organic anion transporters. Eur J Pharmacol, Volume 419 (2-3), 2001

Takeda M, Narikawa S, Hosoyamada M, Cha SH, Sekine T, Endou H.: Characterization of organic anion transport inhibitors using cells stably expressing human organic anion transporters. Eur J Pharmacol, Volume 419 (2-3), 2001

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

SLC22A8
Inhibitor
5.43

Takeda M, Narikawa S, Hosoyamada M, Cha SH, Sekine T, Endou H.: Characterization of organic anion transport inhibitors using cells stably expressing human organic anion transporters. Eur J Pharmacol, Volume 419 (2-3), 2001

Takeda M, Narikawa S, Hosoyamada M, Cha SH, Sekine T, Endou H.: Characterization of organic anion transport inhibitors using cells stably expressing human organic anion transporters. Eur J Pharmacol, Volume 419 (2-3), 2001

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