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Compound Detail

CHEMBL336300

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CCC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336300
Phase Preclinical
Structure Type MOL
InChI Key CDISWMIAALSMLV-LCSXWQTCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.67
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.80
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 C18H23NO3
MW 301.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.84

Activity Summary

Ki 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.51 6.51 309.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 309.03 nM 6.51 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611

Literature References

PubMed DOI Target Context # Activities
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine