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Compound Detail

CHEMBL90903

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COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90903
Phase Preclinical
Structure Type MOL
InChI Key VCIKPQPFJYKGHA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

280.8
MW (Da)
3.16
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17ClO3
MW 280.75
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.64

Activity Summary

IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.0 7.77 10.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.97 6.53 107.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 10.0 nM 8.0 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 28.5 nM 7.54 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent serotonin transporter IC50 = 107.0 nM 6.97 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012
Sodium-dependent serotonin transporter IC50 = 816.0 nM 6.09 Inhibition of [3H]citalopram binding to the serotonin transporter (5-HT) in monk... 9276012

Literature References

PubMed DOI Target Context # Activities
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2
9276012 10.1021/jm9703045 Sodium-dependent serotonin transporter 2
9276012 10.1021/jm9703045 Monoamine transporters; serotonin & dopamine 2

Data from ChEMBL 36 via Core Engine