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Compound Detail

CHEMBL3121253

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Fc1ccccc1Oc1cc(Cl)ccc1Cc1nnc(SCc2ccccc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121253
Phase Preclinical
Structure Type MOL
InChI Key IMQXXVMUHIDCOZ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
6.27
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.35
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 C22H17ClFN3OS
MW 425.92
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 9.05
Kd 1 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.26 9.26 0.5 1
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.544 nM 9.26 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225
Unchecked IC50 = 0.892 nM 9.05 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