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Compound Detail

CHEMBL4443159

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COc1ccc(C(=O)Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443159
Phase Preclinical
Structure Type MOL
InChI Key QWGDNVFWRQTUAG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.33
ALogP
6
HBA
0
HBD
61.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N4O2
MW 396.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.17

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