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Compound Detail

CHEMBL300027

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Cc1noc(-c2ncn3c2CN(Cc2ccccc2)C(=O)c2c(Cl)cccc2-3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300027
Phase Preclinical
Structure Type MOL
InChI Key AKHVRYWRJSIEQM-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
4.04
ALogP
6
HBA
0
HBD
77.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16ClN5O2
MW 405.85
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

Ki 5 meas. best 8.12
IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.12 7.044 7.5 5
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.82 7.82 15.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 7.5 nM 8.12 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 7.5 nM 8.12 Binding affinity for Diazepam sensitive (DS) isoform of the benzodiazepine (Bz) ... 8390574
GABA-A receptor; anion channel IC50 = 15.3 nM 7.82 Displacement of [3H]flunitrazepam from diazepam-sensitive GABA-A benzodiazepine ... 8386247
GABA-A receptor; anion channel Ki = 184.0 nM 6.74 Displacement of [3H]flunitrazepam from diazepam-insensitive GABA-A benzodiazepin... 8386247
GABA-A receptor; anion channel Ki = 761.0 nM 6.12 Displacement of [3H]flunitrazepam from diazepam-insensitive GABA-A benzodiazepin... 8386247
GABA-A receptor; anion channel Ki = 761.0 nM 6.12 Binding affinity for Diazepam insensitive (DI) isoform of the benzodiazepine (Bz... 8390574

Literature References

PubMed DOI Target Context # Activities
8386247 10.1021/jm00056a008 GABA-A receptor; anion channel 4
8390574 10.1021/jm00065a004 GABA-A receptor; anion channel 3
8386247 10.1021/jm00056a008 Unchecked 1

Data from ChEMBL 36 via Core Engine