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

CHEMBL195057

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(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195057
Phase Preclinical
Structure Type MOL
InChI Key HQPJIWFXJJJLTM-OWOJBTEDSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
3.81
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.70
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 C21H23Cl2N3O2
MW 420.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.00

Activity Summary

Ki 6 meas. best 9.4
IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.4 9.1867 0.4 3
D(3) dopamine receptor
CHEMBL234
 IC50 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 8.08 8.08 8.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.86 7.6333 13.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.4 nM 9.4 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 0.4 nM 9.4 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor IC50 = 1.0 nM 9.0 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(3) dopamine receptor Ki = 1.72 nM 8.76 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(2) dopamine receptor IC50 = 8.29 nM 8.08 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(2) dopamine receptor Ki = 13.7 nM 7.86 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 13.7 nM 7.86 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 65.8 nM 7.18 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
15916415 10.1021/jm040190e Unchecked 2
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 Dopamine receptors; D2 & D3 1
15689168 10.1021/jm049465g No relevant target 1

Data from ChEMBL 36 via Core Engine