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Compound Detail

CHEMBL69571

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69571
Phase Preclinical
Structure Type MOL
InChI Key LFQZHAKGDXWDRR-ONEGZZNKSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
5.67
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27Cl2N3O
MW 492.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.83

Activity Summary

Ki 8 meas. best 8.09
IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.09 7.64 8.2 2
D(3) dopamine receptor
CHEMBL3138
 Ki 7.72 7.72 19.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.2 7.2 62.9 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.97 6.97 106.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.94 6.94 114.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.44 6.44 363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 8.2 nM 8.09 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 19.0 nM 7.72 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 19.0 nM 7.72 Inhibition of [125I]IABN binding to rat Dopamine D3 receptor expressed in HEK 29... 15916415
D(2) dopamine receptor Ki = 62.9 nM 7.2 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(3) dopamine receptor Ki = 64.0 nM 7.19 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(2) dopamine receptor Ki = 106.0 nM 6.97 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(2) dopamine receptor Ki = 106.0 nM 6.97 Inhibition of [125I]IABN binding to rat Dopamine D2L receptor expressed in HEK 2... 15916415
D(3) dopamine receptor IC50 = 114.0 nM 6.94 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(4) dopamine receptor Ki = 363.0 nM 6.44 Inhibition of [125I]IABN binding to human Dopamine D4 receptor expressed in HEK ... 15916415

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(3) dopamine receptor 4
15916415 10.1021/jm040190e D(2) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 3
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 1
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
15916415 10.1021/jm040190e Mus musculus 1
15916415 10.1021/jm040190e No relevant target 1
15916415 10.1021/jm040190e D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine