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Compound Detail

CHEMBL367502

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O=C(O[C@H]1C[C@H]2CCC(N2)C1C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367502
Phase Preclinical
Structure Type MOL
InChI Key CMYJDRSCSOXYHG-IGJPJIBNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
1.44
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17NO4
MW 275.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.16

Activity Summary

IC50 2 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 4.11 4.11 78200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 78200.0 nM 4.11 Inhibition of [3H]cocaine binding to the dopamine transporter. 1552510

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine