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Compound Detail

CHEMBL381059

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CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381059
Phase Preclinical
Structure Type MOL
InChI Key WQYYZNGOTUCWQX-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.30
ALogP
3
HBA
1
HBD
59.2
PSA (Ų)
0.75
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 C19H17NO3
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 9.57
IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 9.57 9.57 0.3 1
GABA A receptor alpha-1/beta-1/gamma-2
CHEMBL2111392
 Ki 9.57 9.57 0.3 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 Ki 8.85 8.495 1.4 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.14 8.14 7.2 1
Plasmodium falciparum
CHEMBL364
 IC50 7.39 7.39 40.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA A receptor alpha-1/beta-1/gamma-2 Ki = 0.27 nM 9.57 Displacement of [3H]Flumazenil from human GABA-Aalpha1 receptor plus beta-2-gamm... 16610795
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 0.27 nM 9.57 Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma... 18541432
GABA-A receptor; anion channel Ki = 1.4 nM 8.85 Displacement of [3H]flumazenil from GABA-A receptor in rat cortical membranes 16610795
Unchecked Ki = 1.4 nM 8.85 Displacement of [3H]flumazenil from GABAA receptor in rat cortical membrane 18541432
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 7.2 nM 8.14 Displacement of [3H]Flumazenil from human GABA-Aalpha3 receptor plus beta-2-gamm... 16610795
Unchecked Ki = 7.2 nM 8.14 Displacement of [3H]flumazenil from human recombinant GABAA alpha-3-beta-2-gamma... 18541432
Plasmodium falciparum IC50 = 40.4 nM 7.39 Antimalarial activity against wild type Plasmodium falciparum 3D7 assessed as gr... -

Literature References

PubMed DOI Target Context # Activities
18541432 10.1016/j.bmc.2008.05.049 Unchecked 4
16610795 10.1021/jm058057p GABA-A receptor; anion channel 1
16610795 10.1021/jm058057p GABA A receptor alpha-1/beta-1/gamma-2 1
16610795 10.1021/jm058057p GABA A receptor alpha-3/beta-2/gamma-2 1
16610795 10.1021/jm058057p Unchecked 1
18541432 10.1016/j.bmc.2008.05.049 GABA-A receptor; alpha-1/beta-2/gamma-2 1
19719237 10.1021/jm900460z Human immunodeficiency virus type 1 integrase 1
19719237 10.1021/jm900460z Human immunodeficiency virus 1 1
19719237 10.1021/jm900460z MT4 1
- 10.1039/C1MD00183C Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine