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Compound Detail

CHEMBL1258155

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

Basic Information

ChEMBL ID CHEMBL1258155
Phase Preclinical
Structure Type MOL
InChI Key PZBBMWTZUNRBLR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

369.9
MW (Da)
5.80
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClNO
MW 369.94
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.17

Activity Summary

Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.58 6.61 26.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.75 6.75 180.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.72 6.71 190.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.54 6.54 290.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.16 6.16 690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
Unchecked Ki = 26.0 nM 7.58 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
5-hydroxytryptamine receptor 2A Ki = 180.0 nM 6.75 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(2) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(3) dopamine receptor Ki = 290.0 nM 6.54 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(1A) dopamine receptor Ki = 690.0 nM 6.16 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
Unchecked Ki = 2300.0 nM 5.64 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 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