Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL180060

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180060
Phase Preclinical
Structure Type MOL
InChI Key QMKMSUCBVBINOY-OWOJBTEDSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

530.2
MW (Da)
4.71
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.43
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 C21H22Cl2IN3O
MW 530.24
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.51

Activity Summary

Ki 6 meas. best 8.47
EC50 2 meas. best 7.62
IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.47 8.3733 3.4 3
D(3) dopamine receptor
CHEMBL234
 EC50 7.62 7.62 24.1 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.62 7.62 24.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.45 7.2067 35.4 3
D(2) dopamine receptor
CHEMBL217
 EC50 6.79 6.79 162.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.79 6.79 162.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.4 nM 8.47 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 3.4 nM 8.47 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 6.6 nM 8.18 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor EC50 = 24.1 nM 7.62 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D3 recepto... 15689168
D(3) dopamine receptor IC50 = 24.1 nM 7.62 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 35.4 nM 7.45 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 35.4 nM 7.45 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor EC50 = 162.0 nM 6.79 Inhibition of quinpirole stimulation of mitogenesis at human dopamine D2 recepto... 15689168
D(2) dopamine receptor IC50 = 162.0 nM 6.79 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 192.0 nM 6.72 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
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
15689168 10.1021/jm049465g No relevant target 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1

Data from ChEMBL 36 via Core Engine