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Compound Detail

CHEMBL1269094

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CC/C=C/C=C/Oc1cc2c(cn1)[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269094
Phase Preclinical
Structure Type MOL
InChI Key PUUXLLSHSWLAML-YZQQHVNFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
4.57
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O
MW 264.33
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.72

Activity Summary

Ki 5 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.61 6.61 245.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.09 6.09 818.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.07 6.07 859.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 5.0 5.0 10000.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.0 5.0 10000.0 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 = 245.0 nM 6.61 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 818.0 nM 6.09 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 859.0 nM 6.07 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 10000.0 nM 5.0 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 20888240
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 10000.0 nM 5.0 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-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