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Compound Detail

CHEMBL73683

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COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2Cc2ccc(F)cc2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73683
Phase Preclinical
Structure Type MOL
InChI Key OHMIBGFTDCPQGJ-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.3
MW (Da)
4.00
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24BrFN2O3
MW 451.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 9.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.83 9.83 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.147 nM 9.83 Inhibition constant against dopamine receptor D2 in rat 8093734

Literature References

PubMed DOI Target Context # Activities
8093734 10.1021/jm00054a005 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine