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Compound Detail

CHEMBL2310854

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CCC(=O)Nc1ccc([C@H]2C[C@H]3CCC([C@H]2C(=O)OC)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2310854
Phase Preclinical
Structure Type MOL
InChI Key NJRKQUXFDHDYET-QYFVKBAZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
2.77
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O3
MW 330.43
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.10

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.17 7.045 68.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 68.0 nM 7.17 Affinity against cocaine binding site of dopamine transporter in rat striatum us... 1895292
Sodium-dependent dopamine transporter IC50 = 121.0 nM 6.92 Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to ... 8071935

Literature References

PubMed DOI Target Context # Activities
1895292 10.1021/jm00113a008 Sodium-dependent dopamine transporter 1
8071935 10.1021/jm00044a007 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine