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Compound Detail

CHEMBL1087979

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COc1cc(O)c2c(c1)OC(c1ccccc1)C(OC)/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1087979
Phase Preclinical
Structure Type MOL
InChI Key KAGNPYDCYPNGBU-SDXDJHTJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.73
ALogP
6
HBA
2
HBD
80.5
PSA (Ų)
0.67
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 C17H17NO5
MW 315.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.28

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 6.64 6.64 230.0 1
KB
CHEMBL398
 IC50 4.62 4.62 23910.0 1
Vero
CHEMBL391
 IC50 4.38 4.38 41200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 230.0 nM 6.64 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442
KB IC50 = 23910.0 nM 4.62 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442
Vero IC50 = 41200.0 nM 4.38 Cytotoxicity against african green monkey Vero cells by green fluorescent protei... 20362442

Literature References

PubMed DOI Target Context # Activities
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 2
20362442 10.1016/j.bmcl.2010.03.054 Vero 2
20362442 10.1016/j.bmcl.2010.03.054 KB 1

Data from ChEMBL 36 via Core Engine