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Compound Detail

CHEMBL1098028

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

Basic Information

ChEMBL ID CHEMBL1098028
Phase Preclinical
Structure Type MOL
InChI Key PIFIIVYVSGFUPD-ATVHPVEESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.10
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15NO4
MW 285.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.94

Activity Summary

IC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 7.85 7.85 14.0 1
KB
CHEMBL398
 IC50 6.58 6.58 260.0 1
Vero
CHEMBL391
 IC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 14.0 nM 7.85 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442
KB IC50 = 260.0 nM 6.58 Cytotoxicity against human KB cells after 3 days by Resazurin Microplate Assay 20362442
Vero IC50 = 2670.0 nM 5.57 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 Vero 3
20362442 10.1016/j.bmcl.2010.03.054 NCI-H187 2
20362442 10.1016/j.bmcl.2010.03.054 KB 1

Data from ChEMBL 36 via Core Engine