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Compound Detail

CHEMBL109912

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

Basic Information

ChEMBL ID CHEMBL109912
Phase Preclinical
Structure Type MOL
InChI Key OJELFRWBMVFUDD-KXBFYZLASA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
4.03
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.77
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 C22H28ClN3O2
MW 401.94
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.19

Activity Summary

Ki 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.8 8.565 1.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.19 7.7425 6.4 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.89 7.09 13.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.36 5.225 4400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.6 nM 8.8 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(4) dopamine receptor Ki = 4.7 nM 8.33 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(2) dopamine receptor Ki = 6.4 nM 8.19 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 8.0 nM 8.1 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 39.0 nM 7.41 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 54.0 nM 7.27 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 510.0 nM 6.29 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(1A) dopamine receptor Ki = 4400.0 nM 5.36 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112
D(1A) dopamine receptor Ki = 8200.0 nM 5.09 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