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Compound Detail

CHEMBL1257927

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

Basic Information

ChEMBL ID CHEMBL1257927
Phase Preclinical
Structure Type MOL
InChI Key YHNXVNWEANWEHW-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.87
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.73
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 C25H33NO2
MW 379.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.57

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.96 7.175 11.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.52 7.52 30.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.34 7.3 46.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.55 6.55 280.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.23 6.23 590.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(4) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(2) dopamine receptor Ki = 46.0 nM 7.34 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(2) dopamine receptor Ki = 55.0 nM 7.26 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(3) dopamine receptor Ki = 280.0 nM 6.55 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
Unchecked Ki = 410.0 nM 6.39 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
D(1A) dopamine receptor Ki = 590.0 nM 6.23 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
5-hydroxytryptamine receptor 2A Ki = 1700.0 nM 5.77 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex 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