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Compound Detail

CHEMBL71327

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71327
Phase Preclinical
Structure Type MOL
InChI Key DHOCETPWLQILEE-SNAWJCMRSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

404.3
MW (Da)
4.10
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23Cl2N3O
MW 404.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

Ki 10 meas. best 9.1
IC50 3 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.1 8.8067 0.8 3
D(3) dopamine receptor
CHEMBL3138
 Ki 8.89 8.89 1.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.54 8.2367 2.9 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.11 8.11 7.7 2
D(2) dopamine receptor
CHEMBL217
 IC50 7.79 7.79 16.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.3 7.3 50.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.8 nM 9.1 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 0.8 nM 9.1 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 1.3 nM 8.89 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 1.3 nM 8.89 Inhibition of [125I]IABN binding to rat Dopamine D3 receptor expressed in HEK 29... 15916415
D(2) dopamine receptor Ki = 2.9 nM 8.54 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 2.9 nM 8.54 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(3) dopamine receptor Ki = 6.02 nM 8.22 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor IC50 = 7.72 nM 8.11 Stimulation of quinpirole stimulation of mitogenesis in human Dopamine receptor ... 12798330
D(3) dopamine receptor IC50 = 7.71 nM 8.11 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor IC50 = 16.1 nM 7.79 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 23.4 nM 7.63 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(2) dopamine receptor Ki = 50.1 nM 7.3 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(2) dopamine receptor Ki = 50.1 nM 7.3 Inhibition of [125I]IABN binding to rat Dopamine D2L receptor expressed in HEK 2... 15916415

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(2) dopamine receptor 4
15916415 10.1021/jm040190e D(3) dopamine receptor 4
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 3
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
12798330 10.1016/s0960-894x(03)00389-5 D(2) dopamine receptor 1
12798330 10.1016/s0960-894x(03)00389-5 Dopamine receptor D2 and D3 1
12798330 10.1016/s0960-894x(03)00389-5 No relevant target 1
15689168 10.1021/jm049465g No relevant target 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1

Data from ChEMBL 36 via Core Engine