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Compound Detail

CHEMBL3884849

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COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884849
Phase Preclinical
Structure Type MOL
InChI Key PTILOKQLWSNBPP-UJENFFRMSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.26
ALogP
7
HBA
1
HBD
113.9
PSA (Ų)
0.22
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O5
MW 417.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.11 5.2767 770.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 770.0 nM 6.11 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28038941
NON-PROTEIN TARGET IC50 = 3960.0 nM 5.4 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 28038941
NON-PROTEIN TARGET IC50 = 48400.0 nM 4.32 Cytotoxicity against human WI38 cells assessed as reduction in cell viability af... 28038941

Literature References

PubMed DOI Target Context # Activities
28038941 10.1016/j.bmc.2016.12.019 NON-PROTEIN TARGET 5
28038941 10.1016/j.bmc.2016.12.019 HepG2 2

Data from ChEMBL 36 via Core Engine