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Compound Detail

CHEMBL443823

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O=C1CN=C(c2ccccc2F)c2cc(Cl)c(Cl)cc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443823
Phase Preclinical
Structure Type MOL
InChI Key XINLNKMOSCQFJB-UHFFFAOYSA-N

Known Names

Ro-208065
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

323.1
MW (Da)
3.92
ALogP
2
HBA
1
HBD
41.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9Cl2FN2O
MW 323.15
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.68

Activity Summary

IC50 3 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 3.6 nM 8.44 In vitro inhibitory concentration of compound against benzodiazepine receptor fr... 8145224

Literature References

PubMed DOI Target Context # Activities
8145224 10.1021/jm00032a007 GABA-A receptor; anion channel 2
8978853 10.1021/jm960536o Translocator protein 1
7861419 10.1021/jm00004a017 Unchecked 1

Data from ChEMBL 36 via Core Engine