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

CHEMBL2113264

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
CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113264
Phase Preclinical
Structure Type MOL
InChI Key KXGOSZXOKPHJFK-NEPJUHHUSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
2.83
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17F3N2O
MW 298.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.19

Activity Summary

EC50 3 meas. best 8.0
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.15 8.15 7.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.89 7.89 13.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.85 7.85 14.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 7.0 nM 8.15 Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells 17315987
5-hydroxytryptamine receptor 2C EC50 = 10.0 nM 8.0 Activity at human 5HT2C expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2C Ki = 13.0 nM 7.89 Displacement of [125I]DOI from human recombinant 5HT2C expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2B EC50 = 14.0 nM 7.85 Activity at human 5HT2B expressed in HEK293E cells assessed as elevation of intr... 17315987
5-hydroxytryptamine receptor 2A Ki = 38.0 nM 7.42 Displacement of [125I]DOI from human recombinant 5HT2A expressed in HEK293E cell... 17315987
5-hydroxytryptamine receptor 2A EC50 = 56.0 nM 7.25 Activity at human 5HT2A expressed in HEK293E cells assessed as elevation of intr... 17315987

Literature References

PubMed DOI Target Context # Activities
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2B 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2C 3
17315987 10.1021/jm0612968 5-hydroxytryptamine receptor 2A 3

Data from ChEMBL 36 via Core Engine