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Compound Detail

CHEMBL348799

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COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)Nc1ccc(N)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348799
Phase Preclinical
Structure Type MOL
InChI Key CYBZNQQOIMXQCO-JLVJUDLZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
1.84
ALogP
6
HBA
2
HBD
93.9
PSA (Ų)
0.65
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 C17H23N3O4
MW 333.39
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL2986
 IC50 4.2 4.2 63300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 63300.0 nM 4.2 In vitro inhibitory activity towards [3H]cocaine binding to rat striatal tissue 1995895

Literature References

PubMed DOI Target Context # Activities
1995895 10.1021/jm00106a035 Sodium-dependent dopamine transporter 1
1995895 10.1021/jm00106a035 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine