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

CHEMBL326454

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
CNc1cc(OC)c(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@H]2C)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326454
Phase Preclinical
Structure Type MOL
InChI Key DCJWAUUNGWWIFD-KUHUBIRLSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
3.64
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.79
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 C21H26ClN3O2
MW 387.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

Ki 10 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.64 9.36 0.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.74 7.87 1.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.7 8.5725 2.0 4
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.39 5.36 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.23 nM 9.64 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(4) dopamine receptor Ki = 0.84 nM 9.08 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(3) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(2) dopamine receptor Ki = 3.0 nM 8.52 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 3.7 nM 8.43 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(1A) dopamine receptor Ki = 4100.0 nM 5.39 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112
D(1A) dopamine receptor Ki = 4700.0 nM 5.33 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112

Literature References

PubMed DOI Target Context # Activities
12951112 10.1016/s0960-894x(03)00678-4 D(2) dopamine receptor 4
12951112 10.1016/s0960-894x(03)00678-4 D(1A) dopamine receptor 2
12951112 10.1016/s0960-894x(03)00678-4 D(3) dopamine receptor 2
12951112 10.1016/s0960-894x(03)00678-4 D(4) dopamine receptor 2

Data from ChEMBL 36 via Core Engine