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Compound Detail

CHEMBL1270348

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CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3cccs3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270348
Phase Preclinical
Structure Type MOL
InChI Key XIBAUTSZDOVNEE-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
5.40
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O2S
MW 350.44
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

Ki 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.43 7.43 37.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.78 6.78 166.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.5 6.5 314.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 5.54 5.54 2861.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 37.0 nM 7.43 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 166.0 nM 6.78 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 314.0 nM 6.5 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2861.0 nM 5.54 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 20888240
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 5000.0 nM 5.3 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-ga... 20888240

Literature References

PubMed DOI Target Context # Activities
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-1/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-2/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-3/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA A receptor alpha-4/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-5/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-6/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine