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Compound Detail

CHEMBL3883642

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COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883642
Phase Preclinical
Structure Type MOL
InChI Key FNKCHKAVXUPVSB-IWHCWVCESA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
3.27
ALogP
8
HBA
1
HBD
123.2
PSA (Ų)
0.19
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O6
MW 447.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 3 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.03 5.5233 930.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 930.0 nM 6.03 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28038941
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human WI38 cells assessed as reduction in cell viability af... 28038941
NON-PROTEIN TARGET IC50 = 8710.0 nM 5.06 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 28038941

Literature References

PubMed DOI Target Context # Activities
28038941 10.1016/j.bmc.2016.12.019 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine