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Compound Detail

CHEMBL4455934

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O=C(Cn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455934
Phase Preclinical
Structure Type MOL
InChI Key OPTBKVUSHMYKEN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.3
MW (Da)
5.08
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17BrN4O
MW 445.32
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 6.21 6.21 610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 610.0 nM 6.21 Cytotoxicity against mouse 3T3 cells 31112894

Literature References

PubMed DOI Target Context # Activities
31112894 10.1016/j.ejmech.2019.04.025 NIH3T3 1
31835168 10.1016/j.ejmech.2019.111921 Beta-glucuronidase 1

Data from ChEMBL 36 via Core Engine