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Compound Detail

CHEMBL1257811

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Cc1ccc(C)c(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1257811
Phase Preclinical
Structure Type MOL
InChI Key DRDXZCGSMVSSLQ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
4.90
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.72
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 C23H28ClNO2
MW 385.94
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.87

Activity Summary

Ki 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.82 7.595 15.0 2
Unchecked
CHEMBL612545
 Ki 7.46 6.93 35.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.21 7.21 61.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.14 7.14 73.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.16 6.16 690.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
Unchecked Ki = 35.0 nM 7.46 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(4) dopamine receptor Ki = 61.0 nM 7.21 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(3) dopamine receptor Ki = 73.0 nM 7.14 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Unchecked Ki = 400.0 nM 6.4 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
5-hydroxytryptamine receptor 2A Ki = 690.0 nM 6.16 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(1A) dopamine receptor Ki = 3800.0 nM 5.42 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776

Literature References

PubMed DOI Target Context # Activities
20839776 10.1021/jm100899z D(2) dopamine receptor 2
20839776 10.1021/jm100899z Unchecked 2
20839776 10.1021/jm100899z D(1A) dopamine receptor 1
20839776 10.1021/jm100899z D(3) dopamine receptor 1
20839776 10.1021/jm100899z D(4) dopamine receptor 1
20839776 10.1021/jm100899z 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine