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Compound Detail

CHEMBL87641

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CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87641
Phase Preclinical
Structure Type MOL
InChI Key ZLAPTIDQRXJQQL-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
4.09
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.76
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 C16H18N2O
MW 254.33
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.34

Activity Summary

Ki 7 meas. best 6.46
IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.46 6.46 350.0 3
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 6.37 6.37 426.6 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.27 6.27 535.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 5.52 5.52 3000.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 5.52 5.52 3000.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 5.52 5.52 3000.0 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 = 350.0 nM 6.46 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 350.2 nM 6.46 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 350.2 nM 6.46 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
GABA-A receptor; anion channel IC50 = 426.58 nM 6.37 Inhibition on Benzodiazepine receptor 9435905
GABA-A receptor; anion channel IC50 = 535.0 nM 6.27 In vitro binding affinity at benzodiazepine receptor of rat cerebral cortical me... 1331452
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 3000.0 nM 5.52 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-ga... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 3000.0 nM 5.52 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-ga... 20888240
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 3000.0 nM 5.52 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
9651158 10.1021/jm970460b GABA-A receptor; alpha-3/beta-3/gamma-2 1
20888240 10.1016/j.bmc.2010.08.049 GABA-A receptor; alpha-6/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-3/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-1/beta-3/gamma-2 1
9435905 10.1021/jm970488n GABA-A receptor; anion channel 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-6/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-5/beta-3/gamma-2 1
1331452 10.1021/jm00100a004 GABA-A receptor; anion channel 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-2/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine