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Compound Detail

CHEMBL5276412

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O=[N+]([O-])c1c(Nc2ccc(Br)c(F)c2)ccc2nonc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276412
Phase Preclinical
Structure Type MOL
InChI Key KZVYPZSQFVDNFC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.1
MW (Da)
3.78
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H6BrFN4O3
MW 353.11
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.20

Activity Summary

IC50 1 meas. best 6.82
Kd 1 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.66 9.66 0.2 1
Unchecked
CHEMBL612545
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.22 nM 9.66 Binding affinity to human wild type HIF2alpha assessed as dissociation constant ... 33569941
Unchecked IC50 = 150.0 nM 6.82 Inhibition of HIF (unknown origin) 33569941

Literature References

PubMed DOI Target Context # Activities
33569941 10.1021/acs.jmedchem.0c01901 Unchecked 2

Data from ChEMBL 36 via Core Engine