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Compound Detail

CHEMBL366904

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366904
Phase Preclinical
Structure Type MOL
InChI Key MPYBYEHRQXVCIP-ONEGZZNKSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.85
ALogP
4
HBA
1
HBD
48.7
PSA (Ų)
0.55
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 C23H23Cl2N3O2
MW 444.36
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

Ki 13 meas. best 8.68
IC50 4 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.68 8.5475 2.1 4
D(3) dopamine receptor
CHEMBL234
 IC50 7.73 7.73 18.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.23 7.23 58.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.12 7.04 76.5 3
Unchecked
CHEMBL612545
 Ki 7.12 7.12 76.5 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.96 6.96 111.0 1
Unchecked
CHEMBL612545
 IC50 6.96 6.96 111.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.97 5.97 1070.0 3
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.84 5.84 1460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.1 nM 8.68 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 2.1 nM 8.68 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 2.11 nM 8.68 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 7.11 nM 8.15 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor IC50 = 18.7 nM 7.73 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
D(3) dopamine receptor IC50 = 18.7 nM 7.73 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
5-hydroxytryptamine receptor 1A Ki = 58.8 nM 7.23 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 19331412
D(2) dopamine receptor Ki = 76.5 nM 7.12 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 76.5 nM 7.12 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
Unchecked Ki = 76.5 nM 7.12 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
Unchecked IC50 = 111.0 nM 6.96 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
D(2) dopamine receptor IC50 = 111.0 nM 6.96 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 131.0 nM 6.88 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(4) dopamine receptor Ki = 1070.0 nM 5.97 Binding affinity for human dopamine D4 receptor 15689168
D(4) dopamine receptor Ki = 1070.0 nM 5.97 Inhibition of [125I]IABN binding to human Dopamine D4 receptor expressed in HEK ... 15916415
D(4) dopamine receptor Ki = 1070.0 nM 5.97 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
D(1A) dopamine receptor Ki = 1460.0 nM 5.84 Displacement of [3H]SCH23390 from D1 receptor 19331412

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 4
15916415 10.1021/jm040190e D(2) dopamine receptor 3
15916415 10.1021/jm040190e D(3) dopamine receptor 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
15916415 10.1021/jm040190e Unchecked 2
19331412 10.1021/jm900095y D(3) dopamine receptor 2
15689168 10.1021/jm049465g No relevant target 1
15689168 10.1021/jm049465g D(4) dopamine receptor 1
15689168 10.1021/jm049465g Dopamine receptors; D3 & D4 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
15916415 10.1021/jm040190e D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1
19331412 10.1021/jm900095y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine