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Compound Detail

CHEMBL557701

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COc1ccc2c(C(=O)c3cc(OC)c(O)c(OC)c3)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557701
Phase Preclinical
Structure Type MOL
InChI Key ZPZUSIUTOXRAIX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.3
MW (Da)
3.13
ALogP
5
HBA
2
HBD
80.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5
MW 327.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.13 7.13 73.7 1
NCI-H460
CHEMBL396
 IC50 6.72 6.72 189.3 1
HT-29
CHEMBL384
 IC50 6.56 6.56 276.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 73.7 nM 7.13 Cytotoxicity against human KB cells after 72 hrs by methylene blue dye assay 19586033
NCI-H460 IC50 = 189.3 nM 6.72 Cytotoxicity against human H460 cells after 72 hrs by methylene blue dye assay 19586033
HT-29 IC50 = 276.0 nM 6.56 Cytotoxicity against human HT-29 cells after 72 hrs by methylene blue dye assay 19586033

Literature References

PubMed DOI Target Context # Activities
19586033 10.1021/jm900060s KB 1
19586033 10.1021/jm900060s NCI-H460 1
19586033 10.1021/jm900060s HT-29 1

Data from ChEMBL 36 via Core Engine