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

CHEMBL180010

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(-c2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180010
Phase Preclinical
Structure Type MOL
InChI Key ZMYOIZHRXABMFZ-ONEGZZNKSA-N
6
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
5.16
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26Cl2N4O
MW 481.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

Ki 20 meas. best 9.5
IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.5 9.13 0.3 6
D(3) dopamine receptor
CHEMBL234
 IC50 8.52 8.52 3.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.33 7.33 47.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.21 7.21 62.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.13 7.0367 74.0 6
D(2) dopamine receptor
CHEMBL217
 IC50 7.09 7.09 80.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.07 7.07 85.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.43 6.396 375.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.316 nM 9.5 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 25826710
D(3) dopamine receptor Ki = 0.7 nM 9.15 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 0.7 nM 9.15 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 0.7 nM 9.15 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 0.7 nM 9.15 Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... 21495689
D(3) dopamine receptor Ki = 2.11 nM 8.68 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor IC50 = 3.0 nM 8.52 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 3.01 nM 8.52 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
5-hydroxytryptamine receptor 2C Ki = 47.0 nM 7.33 Binding affinity to human 5HT2C receptor 17672446
5-hydroxytryptamine receptor 2A Ki = 62.4 nM 7.21 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor Ki = 74.0 nM 7.13 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 25826710
D(2) dopamine receptor IC50 = 80.9 nM 7.09 Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells by m... 17672446
D(2) dopamine receptor IC50 = 80.9 nM 7.09 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
5-hydroxytryptamine receptor 1A Ki = 85.4 nM 7.07 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor Ki = 93.3 nM 7.03 Binding affinity for human dopamine D2 receptor 15689168
D(2) dopamine receptor Ki = 93.3 nM 7.03 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 93.3 nM 7.03 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
D(2) dopamine receptor Ki = 93.3 nM 7.03 Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... 21495689
D(2) dopamine receptor Ki = 106.0 nM 6.97 Inhibition of [3H]YM-09151-2 binding to human Dopamine D2L receptor expressed in... 15916415
D(4) dopamine receptor Ki = 375.0 nM 6.43 Binding affinity for human dopamine D4 receptor 15689168

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(3) dopamine receptor 3
17672446 10.1021/jm0704200 Unchecked 3
15916415 10.1021/jm040190e D(2) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 2
15689168 10.1021/jm049465g D(2) dopamine receptor 2
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
17672446 10.1021/jm0704200 D(3) dopamine receptor 2
17672446 10.1021/jm0704200 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 Mus musculus 1
15916415 10.1021/jm040190e No relevant target 1
15689168 10.1021/jm049465g No relevant target 1
15916415 10.1021/jm040190e D(4) dopamine receptor 1
15689168 10.1021/jm049465g D(4) dopamine receptor 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
17672446 10.1021/jm0704200 Dopamine receptors; D2 & D3 1
25826710 10.1021/jm501512b Dopamine receptors; D3 & D4 1
17672446 10.1021/jm0704200 D(4) dopamine receptor 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine