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Compound Detail

CHEMBL1088111

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COc1ccc(C2C/C(=N\O)c3c(OC)cc(OC)cc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088111
Phase Preclinical
Structure Type MOL
InChI Key SXGYUCUYOLSHAG-XMHGGMMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.41
ALogP
6
HBA
1
HBD
69.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.71

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 5.39 5.39 4040.0 1
KB
CHEMBL398
 IC50 4.37 4.37 43150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 4040.0 nM 5.39 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442
KB IC50 = 43150.0 nM 4.37 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442

Literature References

PubMed DOI Target Context # Activities
20362442 10.1016/j.bmcl.2010.03.054 KB 1
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 1
20362442 10.1016/j.bmcl.2010.03.054 Vero 1

Data from ChEMBL 36 via Core Engine