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Compound Detail

CHEMBL1270443

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CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1270443
Phase Preclinical
Structure Type MOL
InChI Key OTWGFFXBGMUFBP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
5.34
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.50
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 C22H20N2O2
MW 344.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.7 8.7 2.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.44 8.44 3.6 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.35 7.35 44.3 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.12 7.12 76.5 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-2/beta-3/gamma-2 Ki = 2.02 nM 8.7 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.63 nM 8.44 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 44.3 nM 7.35 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 76.5 nM 7.12 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