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Compound Detail

CHEMBL113471

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

Basic Information

ChEMBL ID CHEMBL113471
Phase Preclinical
Structure Type MOL
InChI Key RJZYRNTXYJEPMD-LJQANCHMSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
5.25
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27BrN2O2
MW 467.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

Ki 10 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.3 6.255 500.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.24 6.12 580.0 2
D(1A) dopamine receptor
CHEMBL2967
 Ki 5.77 5.725 1700.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.72 5.6425 1900.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 500.0 nM 6.3 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 12951112
D(3) dopamine receptor Ki = 580.0 nM 6.24 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from recombinant human dopami... 12951112
D(4) dopamine receptor Ki = 610.0 nM 6.21 Ability to displace [3H]spiperone [0.5 nM (Kd=0.1-0.45 nM)] from human recombina... 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(1A) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]SCH-23390 [0.3 nM (Kd=0.35 nM)] from dopamine receptor D1 in... 12951112
D(2) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 12951112
D(2) dopamine receptor Ki = 2000.0 nM 5.7 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(2) dopamine receptor Ki = 2500.0 nM 5.6 Displacement of [3H]spiperone [0.5 nM (Kd=0.1 nM)] from human recombinant dopami... 12951112
D(2) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]-spiperone [0.5 nM (Kd=0.2-0.45 nM)] from human recombinant ... 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