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Compound Detail

CHEMBL203637

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CN1CCc2ccccc2Cc2ccc(O)c(Cl)c2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203637
Phase Preclinical
Structure Type MOL
InChI Key KRGBBAYNHOEQOO-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

301.8
MW (Da)
3.67
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClNO
MW 301.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.21

Activity Summary

Ki 10 meas. best 10.28
Kd 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1B) dopamine receptor
CHEMBL1850
 Ki 10.28 10.26 0.1 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.34 9.17 0.5 3
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Kd 9.05 9.05 0.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.45 8.3533 3.5 3
D(4) dopamine receptor
CHEMBL219
 Ki 7.73 7.73 18.7 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.61 7.61 24.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1B) dopamine receptor Ki = 0.053 nM 10.28 Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium ass... 16539400
D(1B) dopamine receptor Ki = 0.057 nM 10.24 Binding affinity to D5 dopamine receptor by radioligand binding assay 16539400
D(1A) dopamine receptor Ki = 0.46 nM 9.34 Inhibition of D1 dopamine receptor in HEK 293 cells by intracellular calcium ass... 16539400
D(1A) dopamine receptor Ki = 0.8128 nM 9.09 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 0.83 nM 9.08 Displacement of [3H]SCH 23390 from D1 dopamine receptor 16539400
5-hydroxytryptamine receptor 2A Kd = 0.8913 nM 9.05 Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induce... 18534847
D(2) dopamine receptor Ki = 3.548 nM 8.45 Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor 18534847
D(2) dopamine receptor Ki = 4.0 nM 8.4 Displacement of [3H]spiperone from D2L dopamine receptor 16539400
D(2) dopamine receptor Ki = 6.1 nM 8.21 Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium as... 16539400
D(4) dopamine receptor Ki = 18.7 nM 7.73 Binding affinity to D4 dopamine receptor by radioligand binding assay 16539400
D(3) dopamine receptor Ki = 24.6 nM 7.61 Binding affinity to D3 dopamine receptor by radioligand binding assay 16539400

Literature References

PubMed DOI Target Context # Activities
16539400 10.1021/jm051237e D(1A) dopamine receptor 2
16539400 10.1021/jm051237e D(2) dopamine receptor 2
16539400 10.1021/jm051237e D(3) dopamine receptor 2
16539400 10.1021/jm051237e D(1B) dopamine receptor 2
16539400 10.1021/jm051237e D(4) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(1A) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 D(2) dopamine receptor 1
18534847 10.1016/j.bmcl.2008.04.081 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine