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Compound Detail

CHEMBL301242

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301242
Phase Preclinical
Structure Type MOL
InChI Key WOWYFQWPMWYJNL-UHFFFAOYSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
5.54
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27Cl2N3O2
MW 508.45
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

Ki 15 meas. best 8.85
IC50 2 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.85 8.52 1.4 3
D(3) dopamine receptor
CHEMBL3138
 Ki 8.85 8.825 1.4 2
Unchecked
CHEMBL612545
 Ki 8.85 7.95 1.4 2
D(2) dopamine receptor
CHEMBL217
 IC50 7.84 7.645 14.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.71 7.3033 19.4 3
D(2) dopamine receptor
CHEMBL339
 Ki 7.05 6.935 89.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.95 5.8033 1116.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding affinity at dopamine receptor D3 11543687
D(3) dopamine receptor Ki = 1.4 nM 8.85 Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... 14684327
Unchecked Ki = 1.4 nM 8.85 Inhibition of [3H]YM-09151-2 binding to primate Dopamine D3 receptor expressed i... 15916415
D(3) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 4.0 nM 8.4 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 4.9 nM 8.31 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(2) dopamine receptor IC50 = 14.6 nM 7.84 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 19.4 nM 7.71 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(2) dopamine receptor IC50 = 35.6 nM 7.45 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 70.1 nM 7.15 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 89.0 nM 7.05 Binding affinity at human dopamine receptor D2 11543687
D(2) dopamine receptor Ki = 89.0 nM 7.05 Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... 14684327
Unchecked Ki = 89.0 nM 7.05 Inhibition of [3H]YM-09151-2 binding to primate Dopamine D2L receptor expressed ... 15916415
D(2) dopamine receptor Ki = 150.0 nM 6.82 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(4) dopamine receptor Ki = 1116.0 nM 5.95 Inhibition of [125I]IABN binding to human Dopamine D4 receptor expressed in HEK ... 15916415
D(4) dopamine receptor Ki = 1850.0 nM 5.73 Binding affinity at human dopamine receptor D4 11543687
D(4) dopamine receptor Ki = 1850.0 nM 5.73 Inhibition of [3H]YM-09151-2 binding to human Dopamine D4 receptor expressed in ... 15916415

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e Unchecked 5
15916415 10.1021/jm040190e D(3) dopamine receptor 4
15916415 10.1021/jm040190e D(2) dopamine receptor 4
15916415 10.1021/jm040190e D(4) dopamine receptor 2
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
12798330 10.1016/s0960-894x(03)00389-5 No relevant target 1
12798330 10.1016/s0960-894x(03)00389-5 Dopamine receptor D2 and D3 1
12798330 10.1016/s0960-894x(03)00389-5 D(2) dopamine receptor 1
11543687 10.1021/jm010146o D(3) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Dopamine receptor D2 and D3 1
14684327 10.1016/j.bmcl.2003.09.083 D(3) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 D(2) dopamine receptor 1
11543687 10.1021/jm010146o Dopamine receptors; D3 & D4 1
11543687 10.1021/jm010146o Dopamine receptors; D2 & D3 1
11543687 10.1021/jm010146o D(4) dopamine receptor 1
11543687 10.1021/jm010146o D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine