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Compound Detail

CHEMBL273491

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COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273491
Phase Preclinical
Structure Type MOL
InChI Key SPYRHCLAUAASCR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
4.17
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O2
MW 302.33
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.18

Activity Summary

Ki 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 5.41 5.41 3890.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 3890.0 nM 5.41 In vitro inhibition of [3H]diazepam binding to benzodiazepine receptor in rat ce... 6127411
GABA-A receptor; anion channel Ki = 3890.0 nM 5.41 In vitro inhibition of [3H]diazepam binding to rat cerebral cortical membrane be... 6325688

Literature References

PubMed DOI Target Context # Activities
21060288 10.3390/molecules15117775 Culex quinquefasciatus 6
21060288 10.3390/molecules15117775 Lipaphis erysimi 4
31247374 10.1016/j.ejmech.2019.05.085 MCF7 1
31816556 10.1016/j.ejmech.2019.111935 Mycobacterium tuberculosis 1
31247374 10.1016/j.ejmech.2019.05.085 K562 1
31247374 10.1016/j.ejmech.2019.05.085 HT-29 1
31247374 10.1016/j.ejmech.2019.05.085 OVCAR-3 1
31247374 10.1016/j.ejmech.2019.05.085 PC-3 1
31247374 10.1016/j.ejmech.2019.05.085 NCI-H460 1
31247374 10.1016/j.ejmech.2019.05.085 786-0 1
31247374 10.1016/j.ejmech.2019.05.085 NCI/ADR-RES 1
6127411 10.1021/jm00351a015 GABA-A receptor; anion channel 1
31247374 10.1016/j.ejmech.2019.05.085 Unchecked 1
29960728 10.1016/j.bmc.2018.06.018 Amyloid-beta precursor protein 1
29960728 10.1016/j.bmc.2018.06.018 Acetylcholinesterase 1
29960728 10.1016/j.bmc.2018.06.018 Cholinesterase 1
29960728 10.1016/j.bmc.2018.06.018 Unchecked 1
6325688 10.1021/jm00371a002 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine