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Compound Detail

CHEMBL1258270

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Cc1ccc(C)c(C(=O)CCCN2CCC(c3cc(C)ccc3C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258270
Phase Preclinical
Structure Type MOL
InChI Key QPOPFNWPFQDIQV-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

363.6
MW (Da)
5.76
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.61
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 C25H33NO
MW 363.55
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.86

Activity Summary

Ki 8 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.35 7.35 45.0 1
Unchecked
CHEMBL612545
 Ki 7.22 6.265 60.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.58 6.49 260.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.24 5.24 5700.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 45.0 nM 7.35 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
Unchecked Ki = 60.0 nM 7.22 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 260.0 nM 6.58 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 400.0 nM 6.4 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(3) dopamine receptor Ki = 420.0 nM 6.38 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Unchecked Ki = 4900.0 nM 5.31 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
5-hydroxytryptamine receptor 2A Ki = 5700.0 nM 5.24 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20839776
D(1A) dopamine receptor Ki = 9000.0 nM 5.05 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