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

CHEMBL3121262

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
Fc1ccccc1Oc1cc(Cl)ccc1Cc1n[nH]c(=S)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121262
Phase Preclinical
Structure Type MOL
InChI Key DDQLLUDTVFNFMN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
4.64
ALogP
3
HBA
2
HBD
53.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11ClFN3OS
MW 335.79
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 8.87
Kd 1 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.08 9.08 0.8 1
Unchecked
CHEMBL612545
 IC50 8.87 8.87 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.836 nM 9.08 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225
Unchecked IC50 = 1.36 nM 8.87 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225

Literature References

PubMed DOI Target Context # Activities
24530225 10.1016/j.bmc.2014.01.041 Mus musculus 3
24530225 10.1016/j.bmc.2014.01.041 Unchecked 2

Data from ChEMBL 36 via Core Engine