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Compound Detail

CHEMBL1087980

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

Basic Information

ChEMBL ID CHEMBL1087980
Phase Preclinical
Structure Type MOL
InChI Key TUPKMIYSAXVNMO-QGOAFFKASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
3.41
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.70
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 C17H17NO4
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.75

Activity Summary

IC50 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H187
CHEMBL2366276
 IC50 4.27 4.27 53190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H187 IC50 = 53190.0 nM 4.27 Cytotoxicity against human NCI-H187 cells after 5 days by Resazurin Microplate A... 20362442

Literature References

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

Data from ChEMBL 36 via Core Engine