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

CHEMBL328246

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
CC(C)=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328246
Phase Preclinical
Structure Type MOL
InChI Key QCJIDMPIJUWNKR-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

364.9
MW (Da)
5.24
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.68
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2
MW 364.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.18

Activity Summary

Ki 6 meas. best 7.01
IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 Ki 7.01 7.01 98.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 Ki 7.0 7.0 100.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 6.64 6.64 230.0 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.43 6.43 370.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 6.35 6.35 443.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.16 6.16 690.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.03 6.03 930.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.76 5.76 1750.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 98.0 nM 7.01 Affinity was evaluated as inhibition constant for dopamine receptor D1 using [3H... 8064797
Serotonin 3 (5-HT3) receptor Ki = 100.0 nM 7.0 Affinity was evaluated by inhibition of [3H]GR-65630 binding to NG108-15 cell tr... 8064797
5-hydroxytryptamine receptor 2A Ki = 230.0 nM 6.64 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
5-hydroxytryptamine receptor 2C Ki = 370.0 nM 6.43 Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells trans... 8064797
D(1A) dopamine receptor IC50 = 443.0 nM 6.35 Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain 1967652
D(2) dopamine receptor Ki = 690.0 nM 6.16 Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells trans... 8064797
D(4) dopamine receptor Ki = 930.0 nM 6.03 Affinity was evaluated by inhibition of [3H]-spiperone binding to COS cells tran... 8064797
Muscarinic acetylcholine receptor IC50 = 1750.0 nM 5.76 Binding affinity was determined against Muscarinic acetylcholine receptor using ... 1967652
D(2) dopamine receptor IC50 = 5000.0 nM 5.3 Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain 1967652

Literature References

PubMed DOI Target Context # Activities
8064797 10.1021/jm00043a008 Unchecked 2
8064797 10.1021/jm00043a008 D(1A) dopamine receptor 1
8064797 10.1021/jm00043a008 D(2) dopamine receptor 1
8064797 10.1021/jm00043a008 D(4) dopamine receptor 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2A 1
8064797 10.1021/jm00043a008 5-hydroxytryptamine receptor 2C 1
8064797 10.1021/jm00043a008 Serotonin 3 (5-HT3) receptor 1
8064797 10.1021/jm00043a008 Dopamine receptors; D2 & D4 1
1967652 10.1021/jm00164a053 Muscarinic acetylcholine receptor 1
1967652 10.1021/jm00164a053 D(1A) dopamine receptor 1
1967652 10.1021/jm00164a053 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine