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Compound Detail

CHEMBL3121249

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Clc1ccc(Cc2nnc(SCc3ccccc3)[nH]2)c(Oc2ccccc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121249
Phase Preclinical
Structure Type MOL
InChI Key MUUVLQTYRKDDTA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
6.79
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17Cl2N3OS
MW 442.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 8.65
Kd 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.87 8.87 1.4 1
Unchecked
CHEMBL612545
 IC50 8.65 8.65 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.36 nM 8.87 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225
Unchecked IC50 = 2.23 nM 8.65 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