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Compound Detail

CHEMBL202028

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Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202028
Phase Preclinical
Structure Type MOL
InChI Key OBQABQYFCKQGFL-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.08
ALogP
4
HBA
2
HBD
45.1
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2OS
MW 378.54
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.19

Activity Summary

Ki 5 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.46 9.46 0.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.92 8.92 1.2 2
GABA A receptor alpha-5/beta-3/gamma-2
CHEMBL2111374
 Ki 8.02 8.02 9.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.35 nM 9.46 Binding affinity at human GABAA alpha-4-beta-3-delta expressed in Xenopus oocyte... 16480274
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.2 nM 8.92 Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ooc... 16480274
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.202 nM 8.92 Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus ooc... 16480274
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 9.6 nM 8.02 Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain mem... 16480274
GABA A receptor alpha-5/beta-3/gamma-2 Ki = 9.55 nM 8.02 Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain mem... 16480274

Literature References

PubMed DOI Target Context # Activities
16480274 10.1021/jm050987l Unchecked 2
16480274 10.1021/jm050987l GABA A receptor alpha-5/beta-3/gamma-2 2
16480274 10.1021/jm050987l GABA-A receptor; alpha-1/beta-3/gamma-2 2

Data from ChEMBL 36 via Core Engine