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

CHEMBL2322934

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(=O)c1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322934
Phase Preclinical
Structure Type MOL
InChI Key OFQJHTJHABTKNR-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.34
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24F2O3
MW 362.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

EC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-B receptor
CHEMBL2111463
 EC50 4.8 4.6067 15900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-B receptor EC50 = 15900.0 nM 4.8 Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assess... 23428109
GABA-B receptor EC50 = 24900.0 nM 4.6 Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assess... 23428109
GABA-B receptor EC50 = 37800.0 nM 4.42 Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assess... 23428109

Literature References

PubMed DOI Target Context # Activities
23428109 10.1021/jm301805e GABA-A receptor; alpha-1/beta-2/gamma-2 5
23428109 10.1021/jm301805e GABA-B receptor 3
23428109 10.1021/jm301805e HEK293 3
23428109 10.1021/jm301805e Mus musculus 2
29657102 10.1016/j.bmcl.2018.04.003 Sigma intracellular receptor 2 1
29657102 10.1016/j.bmcl.2018.04.003 Kappa-type opioid receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Delta-type opioid receptor 1
29657102 10.1016/j.bmcl.2018.04.003 D(1B) dopamine receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Alpha-1A adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Alpha-1B adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Alpha-2A adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Beta-1 adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Beta-2 adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Beta-3 adrenergic receptor 1
29657102 10.1016/j.bmcl.2018.04.003 Sodium-dependent dopamine transporter 1
29657102 10.1016/j.bmcl.2018.04.003 Sodium-dependent noradrenaline transporter 1
29657102 10.1016/j.bmcl.2018.04.003 Sodium-dependent serotonin transporter 1
29657102 10.1016/j.bmcl.2018.04.003 D(1A) dopamine receptor 1
29657102 10.1016/j.bmcl.2018.04.003 D(2) dopamine receptor 1
29657102 10.1016/j.bmcl.2018.04.003 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine