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Metiprenaline

2D Structure
3D Structure
Source:
General
Identifier MM16979
SMILES COc1cc(C(O)CNC(C)C)ccc1O
InChIKey XXCCGRRUBBGZRE-UHFFFAOYSA-N
MW [Da] 225.29

Automatically obtained from RDkit software.
LogP 1.43

Automatically obtained from RDkit software.
Links

PubChem

 N/A

DrugBank

 N/A

ChEBI

 N/A

PDB

 N/A

ChEMBL

 N/A
Similar entries
Denopamine
Similarity: 0.8505
Similarity to Denopamine
Tanimoto metric 0.8505
Cosine metric 0.9195
Dice metric 0.9192
MW:
317.39
PI:
1
Total passive interactions
Metiprenaline
 1
Denopamine
 1
LogP:
2.28
AI:
1
Total active interactions
Metiprenaline
 2
Denopamine
 1
Isoproterenol
Similarity: 0.8346
Similarity to Isoproterenol
Tanimoto metric 0.8346
Cosine metric 0.9136
Dice metric 0.9099
MW:
211.26
PI:
1
Total passive interactions
Metiprenaline
 1
Isoproterenol
 1
LogP:
1.13
AI:
0
Total active interactions
Metiprenaline
 2
Isoproterenol
 0
L-epinephrine
Similarity: 0.7649
Similarity to L-epinephrine
Tanimoto metric 0.7649
Cosine metric 0.8746
Dice metric 0.8668
MW:
183.21
PI:
12
Total passive interactions
Metiprenaline
 1
L-epinephrine
 12
LogP:
0.35
AI:
1
Total active interactions
Metiprenaline
 2
L-epinephrine
 1
+23 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
SLC22A2
Non-inhibitor
3.24

Gorboulev V, Ulzheimer JC, Akhoundova A, Ulzheimer-Teuber I, Karbach U, Quester S, Baumann C, Lang F, Busch AE, Koepsell H.: Cloning and characterization of two human polyspecific organic cation transporters. DNA Cell Biol, Volume 16 (7), 1997

Gorboulev V, Ulzheimer JC, Akhoundova A, Ulzheimer-Teuber I, Karbach U, Quester S, Baumann C, Lang F, Busch AE, Koepsell H.: Cloning and characterization of two human polyspecific organic cation transporters. DNA Cell Biol, Volume 16 (7), 1997

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

SLC22A2
Non-inhibitor
4

Hayer-Zillgen M, Brüss M, Bönisch H.: Expression and pharmacological profile of the human organic cation transporters hOCT1, hOCT2 and hOCT3. Br J Pharmacol, Volume 136 (6), 2002

Hayer-Zillgen M, Brüss M, Bönisch H.: Expression and pharmacological profile of the human organic cation transporters hOCT1, hOCT2 and hOCT3. Br J Pharmacol, Volume 136 (6), 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