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Compound Detail

CHEMBL112831

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COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCCN(Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112831
Phase Preclinical
Structure Type MOL
InChI Key NKNTXYMZEFEUNK-HNNXBMFYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
3.33
ALogP
4
HBA
2
HBD
67.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClN3O2
MW 373.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.50

Activity Summary

Ki 10 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.7 6.49 200.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.56 1100.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 5.54 5.3 2900.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 4.89 4.83 13000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 200.0 nM 6.7 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(4) dopamine receptor Ki = 530.0 nM 6.28 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(2) dopamine receptor Ki = 1100.0 nM 5.96 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 1600.0 nM 5.8 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 4200.0 nM 5.38 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 7900.0 nM 5.1 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 8700.0 nM 5.06 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112
D(1A) dopamine receptor Ki = 17000.0 nM 4.77 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