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Compound Detail

CHEMBL325818

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COc1c(C(=O)NC[C@@H]2CCN(Cc3ccccc3)C2)cc(Br)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325818
Phase Preclinical
Structure Type MOL
InChI Key CNAWUGXPLJMOSN-SFHVURJKSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.86
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.58
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 C24H25BrN2O2
MW 453.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

Ki 10 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.11 7.0 78.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.39 6.195 410.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.38 6.13 420.0 4
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.68 5.61 2100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 78.0 nM 7.11 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(4) dopamine receptor Ki = 130.0 nM 6.89 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(3) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 420.0 nM 6.38 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 640.0 nM 6.19 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(2) dopamine receptor Ki = 870.0 nM 6.06 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(3) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 1300.0 nM 5.89 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(1A) dopamine receptor Ki = 2100.0 nM 5.68 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112
D(1A) dopamine receptor Ki = 2900.0 nM 5.54 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