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Compound Detail

CHEMBL1271047

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CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271047
Phase Preclinical
Structure Type MOL
InChI Key VMDUABMKBUKKPG-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.99
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.74
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 C18H20N2O3
MW 312.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.52

Activity Summary

Ki 4 meas. best 6.86
IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 9.4 9.4 0.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.86 6.86 137.0 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 6.86 6.86 137.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.86 6.86 137.0 1
GABA A receptor alpha-4/beta-3/gamma-2
CHEMBL2111366
 Ki 6.86 6.86 137.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 0.4 nM 9.4 Displacement of [3H]flunitrazepam from GABAA (unknown origin ) receptor by radio... 33528252
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 137.0 nM 6.86 Agonist activity at human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expr... 20888240
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 137.0 nM 6.86 Agonist activity at human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expr... 20888240
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 137.0 nM 6.86 Agonist activity at human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expr... 20888240
GABA A receptor alpha-4/beta-3/gamma-2 Ki = 137.0 nM 6.86 Agonist activity at human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expr... 20888240

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
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-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
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33528252 10.1021/acs.jmedchem.0c01887 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine