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Compound Detail

CHEMBL194493

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194493
Phase Preclinical
Structure Type MOL
InChI Key DWDPBNBMFRTKEL-OWOJBTEDSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

449.3
MW (Da)
4.01
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.39
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 C21H22Cl2N4O3
MW 449.34
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.49

Activity Summary

Ki 6 meas. best 9.15
EC50 2 meas. best 8.66
IC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.15 8.92 0.7 3
D(3) dopamine receptor
CHEMBL234
 EC50 8.66 8.66 2.2 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.66 8.66 2.2 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.86 7.86 13.8 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.86 7.86 13.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.71 7.6433 19.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.7 nM 9.15 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 0.7 nM 9.15 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor EC50 = 2.2 nM 8.66 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D3 recepto... 15689168
D(3) dopamine receptor IC50 = 2.2 nM 8.66 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(3) dopamine receptor Ki = 3.5 nM 8.46 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(2) dopamine receptor EC50 = 13.8 nM 7.86 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 recepto... 15689168
D(2) dopamine receptor IC50 = 13.8 nM 7.86 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 19.7 nM 7.71 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 19.7 nM 7.71 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 31.0 nM 7.51 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