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Compound Detail

CHEMBL3121256

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Nc1nnc(Cc2ccc(Cl)cc2Oc2ccccc2F)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121256
Phase Preclinical
Structure Type MOL
InChI Key NYVJHDFJHIPTKQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

319.7
MW (Da)
3.83
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.79
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 C15H11ClFN3O2
MW 319.72
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.63

Activity Summary

IC50 1 meas. best 8.72
Kd 1 meas. best 8.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.94 8.94 1.2 1
Unchecked
CHEMBL612545
 IC50 8.72 8.72 1.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.156 nM 8.94 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225
Unchecked IC50 = 1.885 nM 8.72 Displacement of [3H]flumazenil from GABAA/BZD receptor in Sprague-Dawley rat cor... 24530225

Literature References

PubMed DOI Target Context # Activities
24530225 10.1016/j.bmc.2014.01.041 Mus musculus 3
24530225 10.1016/j.bmc.2014.01.041 Unchecked 2

Data from ChEMBL 36 via Core Engine