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Compound Detail

CHEMBL370713

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COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370713
Phase Preclinical
Structure Type MOL
InChI Key KQBYIQCEQDXZFW-NSCUHMNNSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
4.11
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.67
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 C22H25Cl2N3O2
MW 434.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

Ki 6 meas. best 8.92
EC50 2 meas. best 8.32
IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.92 8.5867 1.2 3
D(3) dopamine receptor
CHEMBL234
 EC50 8.32 8.32 4.8 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.32 8.32 4.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.52 7.35 30.4 3
D(2) dopamine receptor
CHEMBL217
 EC50 7.21 7.21 61.8 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.21 7.21 61.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.2 nM 8.92 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 1.2 nM 8.92 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor EC50 = 4.79 nM 8.32 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D3 recepto... 15689168
D(3) dopamine receptor IC50 = 4.79 nM 8.32 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(3) dopamine receptor Ki = 12.0 nM 7.92 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(2) dopamine receptor Ki = 30.4 nM 7.52 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 30.4 nM 7.52 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor EC50 = 61.8 nM 7.21 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 recepto... 15689168
D(2) dopamine receptor IC50 = 61.8 nM 7.21 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 96.5 nM 7.01 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(2) dopamine receptor 3
15916415 10.1021/jm040190e D(3) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 2
15689168 10.1021/jm049465g D(2) dopamine receptor 2
15689168 10.1021/jm049465g D(3) dopamine receptor 2
15689168 10.1021/jm049465g Dopamine receptors; D2 & D3 2
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
15689168 10.1021/jm049465g No relevant target 1

Data from ChEMBL 36 via Core Engine