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Compound Detail

CHEMBL336390

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Cc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@H](NC(=O)C(C)(C)C)CN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336390
Phase Preclinical
Structure Type MOL
InChI Key ZNMWUMGOSWLWOH-FDQGKXFDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
3.35
ALogP
2
HBA
2
HBD
48.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29N3O
MW 339.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.25

Activity Summary

Ki 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.05 9.025 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.9 nM 9.05 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894
D(2) dopamine receptor Ki = 1.0 nM 9.0 In vitro binding affinity to rat striatal Dopamine receptor D2 was determined us... 9435894

Literature References

PubMed DOI Target Context # Activities
9435894 10.1021/jm9703653 D(2) dopamine receptor 3

Data from ChEMBL 36 via Core Engine