Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1258037

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C)c(N2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258037
Phase Preclinical
Structure Type MOL
InChI Key YJHBORBWSSPLGN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
4.23
ALogP
3
HBA
0
HBD
23.6
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 C22H27FN2O
MW 354.47
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.63

Activity Summary

Ki 8 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.49 7.375 3.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.845 13.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.77 7.77 17.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.12 7.12 76.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.68 6.68 210.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 6.07 6.07 850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.2 nM 8.49 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cerebral cor... 20839776
D(2) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]Spiperone from human dopamine D2 long receptor expressed in ... 20839776
D(2) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]Spiperone from human dopamine D2 short receptor expressed in... 20839776
D(4) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]Spiperone from human dopamine D4.4 receptor expressed in CHO... 20839776
D(3) dopamine receptor Ki = 76.0 nM 7.12 Displacement of [3H]Spiperone from human dopamine D3 receptor expressed in CHO c... 20839776
D(1A) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes 20839776
Unchecked Ki = 550.0 nM 6.26 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cerebral cortex homog... 20839776
5-hydroxytryptamine receptor 2A Ki = 850.0 nM 6.07 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