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Compound Detail

CHEMBL4790003

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COc1cc(OC)c(-c2cc(-c3cccc(Cl)c3)on2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790003
Phase Preclinical
Structure Type MOL
InChI Key WAMWNBHFVCKOCK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
4.69
ALogP
5
HBA
0
HBD
53.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClNO4
MW 345.78
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PNT1A
CHEMBL4513131
 IC50 5.35 5.35 4490.0 1
PC-3
CHEMBL390
 IC50 4.84 4.84 14380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PNT1A IC50 = 4490.0 nM 5.35 Cytotoxicity against human PNT1A cells assessed as reduction in cell viability 32750679
PC-3 IC50 = 14380.0 nM 4.84 Anticancer activity against PTEN null human PC-3 cells assessed as inhibition of... 32750679

Literature References

PubMed DOI Target Context # Activities
32750679 10.1016/j.bmcl.2020.127427 PNT1A 1
32750679 10.1016/j.bmcl.2020.127427 PC-3 1
32750679 10.1016/j.bmcl.2020.127427 Unchecked 1

Data from ChEMBL 36 via Core Engine