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Compound Detail

CHEMBL3883545

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COc1cccc2cc(-c3ccc(C(C)=O)c(C)n3)c(=O)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883545
Phase Preclinical
Structure Type MOL
InChI Key OTICCYXXQQLZDK-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.37
ALogP
5
HBA
0
HBD
69.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.91 5.475 1240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1240.0 nM 5.91 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 28038941
NON-PROTEIN TARGET IC50 = 9100.0 nM 5.04 Antiproliferative activity against human HepG2 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
28038941 10.1016/j.bmc.2016.12.019 K562 2

Data from ChEMBL 36 via Core Engine