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Compound Detail

CHEMBL3121252

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CCCSc1nnc(Cc2ccc(Cl)cc2Oc2ccccc2F)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121252
Phase Preclinical
Structure Type MOL
InChI Key JQABONVNQDYIDI-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
5.48
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.55
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 C18H17ClFN3OS
MW 377.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 8.71
Kd 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 IC50 8.71 8.71 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.213 nM 8.92 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225
Unchecked IC50 = 1.968 nM 8.71 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