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Compound Detail

CHEMBL175734

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175734
Phase Preclinical
Structure Type MOL
InChI Key KKTITOSWJRVWOF-ONEGZZNKSA-N
6
Targets
17
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
5.32
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.51
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 C23H23Cl2N3OS
MW 460.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

Ki 13 meas. best 8.96
IC50 4 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.96 8.222 1.1 5
D(3) dopamine receptor
CHEMBL234
 IC50 8.02 8.02 9.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.83 6.7567 149.0 3
Unchecked
CHEMBL612545
 Ki 6.83 6.83 149.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.59 6.59 254.0 1
Unchecked
CHEMBL612545
 IC50 6.59 6.59 254.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.41 6.41 388.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.76 5.76 1730.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.75 5.75 1770.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.1 nM 8.96 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 1.1 nM 8.96 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 1.11 nM 8.96 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 3.3 nM 8.48 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor IC50 = 9.62 nM 8.02 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
D(3) dopamine receptor IC50 = 9.62 nM 8.02 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 149.0 nM 6.83 Binding affinity for human dopamine D2 receptor 15689168
Unchecked Ki = 149.0 nM 6.83 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(2) dopamine receptor Ki = 149.0 nM 6.83 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 245.0 nM 6.61 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
Unchecked IC50 = 254.0 nM 6.59 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
D(2) dopamine receptor IC50 = 254.0 nM 6.59 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
5-hydroxytryptamine receptor 1A Ki = 388.0 nM 6.41 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 19331412
D(1A) dopamine receptor Ki = 1730.0 nM 5.76 Displacement of [3H]SCH23390 from D1 receptor 19331412
D(4) dopamine receptor Ki = 1770.0 nM 5.75 Binding affinity for human dopamine D4 receptor 15689168
D(3) dopamine receptor Ki = 1770.0 nM 5.75 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(4) dopamine receptor Ki = 1770.0 nM 5.75 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412

Literature References

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

Data from ChEMBL 36 via Core Engine