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Compound Detail

CHEMBL304605

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O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304605
Phase Preclinical
Structure Type MOL
InChI Key ZCTVOGWWMHRQLN-ONEGZZNKSA-N
8
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
5.67
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.35
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 C28H27Cl2N3O
MW 492.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

Ki 19 meas. best 8.82
EC50 2 meas. best 6.76
IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.82 8.598 1.5 5
D(3) dopamine receptor
CHEMBL3138
 Ki 8.23 8.23 5.9 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.88 6.88 132.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.78 6.76 168.0 4
D(3) dopamine receptor
CHEMBL234
 EC50 6.76 6.76 173.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.76 6.76 173.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.7 6.7 198.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.48 6.48 330.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.03 6.03 941.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.99 5.99 1020.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.5 nM 8.82 Binding affinity for human dopamine D3 receptor 15689168
D(3) dopamine receptor Ki = 1.5 nM 8.82 Inhibition of [125I]IABN binding to human Dopamine D3 receptor expressed in HEK ... 15916415
D(3) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 5.0 nM 8.3 Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ... 15916415
D(3) dopamine receptor Ki = 5.9 nM 8.23 Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in rec... 12798330
D(3) dopamine receptor Ki = 5.9 nM 8.23 Inhibition of [125I]IABN binding to rat Dopamine D3 receptor expressed in HEK 29... 15916415
D(3) dopamine receptor Ki = 5.9 nM 8.23 Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 ce... 23618707
5-hydroxytryptamine receptor 2C Ki = 132.0 nM 6.88 Binding affinity to human 5HT2C receptor 17672446
D(2) dopamine receptor Ki = 168.0 nM 6.78 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
D(2) dopamine receptor Ki = 168.0 nM 6.78 Inhibition of [125I]IABN binding to human Dopamine D2L receptor expressed in HEK... 15916415
D(2) dopamine receptor Ki = 168.0 nM 6.78 Binding affinity for human dopamine D2 receptor 15689168
D(3) dopamine receptor EC50 = 173.0 nM 6.76 Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mito... 17672446
D(3) dopamine receptor IC50 = 173.0 nM 6.76 Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis i... 15916415
D(3) dopamine receptor EC50 = 173.0 nM 6.76 Agonistic activity of quinpirole stimulation of mitogenesis in human Dopamine re... 12798330
D(2) dopamine receptor Ki = 198.0 nM 6.7 Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in rec... 12798330
D(2) dopamine receptor Ki = 198.0 nM 6.7 Inhibition of [125I]IABN binding to rat Dopamine D2L receptor expressed in HEK 2... 15916415
D(2) dopamine receptor Ki = 198.0 nM 6.7 Displacement of [125I]ABN from human dopamine D2L receptor expressed in HEK293 c... 23618707
5-hydroxytryptamine receptor 2A Ki = 330.0 nM 6.48 Binding affinity to human 5HT2A receptor 17672446
5-hydroxytryptamine receptor 1A Ki = 941.0 nM 6.03 Binding affinity to human 5HT1A receptor 17672446
D(4) dopamine receptor Ki = 1020.0 nM 5.99 Binding affinity for human dopamine D4 receptor 15689168

Literature References

PubMed DOI Target Context # Activities
15916415 10.1021/jm040190e D(3) dopamine receptor 5
15916415 10.1021/jm040190e D(2) dopamine receptor 4
17672446 10.1021/jm0704200 Unchecked 3
12798330 10.1016/s0960-894x(03)00389-5 D(3) dopamine receptor 3
17672446 10.1021/jm0704200 D(3) dopamine receptor 3
15916415 10.1021/jm040190e Unchecked 3
17672446 10.1021/jm0704200 D(2) dopamine receptor 2
15689168 10.1021/jm049465g D(3) dopamine receptor 1
15689168 10.1021/jm049465g D(4) dopamine receptor 1
15689168 10.1021/jm049465g Dopamine receptors; D2 & D3 1
15689168 10.1021/jm049465g Dopamine receptors; D3 & D4 1
15689168 10.1021/jm049465g D(2) dopamine receptor 1
15689168 10.1021/jm049465g No relevant target 1
12798330 10.1016/s0960-894x(03)00389-5 No relevant target 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
15916415 10.1021/jm040190e Mus musculus 1
15916415 10.1021/jm040190e No relevant target 1
15916415 10.1021/jm040190e D(4) dopamine receptor 1
12798330 10.1016/s0960-894x(03)00389-5 Dopamine receptor D2 and D3 1
23618707 10.1016/j.bmc.2013.03.074 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine