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Compound Detail

CHEMBL321492

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

Basic Information

ChEMBL ID CHEMBL321492
Phase Preclinical
Structure Type MOL
InChI Key ZLQMLDGHTKCIRQ-ZHRRBRCNSA-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)
0.60
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 C24H25BrN2O2
MW 453.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.59

Activity Summary

Ki 10 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.57 8.07 2.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.89 6.65 130.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.87 6.72 135.0 4
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.4 5.365 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.7 nM 8.57 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(4) dopamine receptor Ki = 27.0 nM 7.57 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(3) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(2) dopamine receptor Ki = 135.0 nM 6.87 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 170.0 nM 6.77 Ability to displace [3H]spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human cloned do... 12951112
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(2) dopamine receptor Ki = 290.0 nM 6.54 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(3) dopamine receptor Ki = 390.0 nM 6.41 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(1A) dopamine receptor Ki = 4000.0 nM 5.4 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 6
12951112 10.1016/s0960-894x(03)00678-4 D(3) dopamine receptor 3
12951112 10.1016/s0960-894x(03)00678-4 D(1A) dopamine receptor 2
12951112 10.1016/s0960-894x(03)00678-4 D(4) dopamine receptor 2

Data from ChEMBL 36 via Core Engine