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Compound Detail

CHEMBL1813933

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COc1cc(-c2[nH]c(=O)c3c(c2-c2ccc(O)c(OC)c2)c2ccccc2n3C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1813933
Phase Preclinical
Structure Type MOL
InChI Key GWNIPHNJXYGPDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.78
ALogP
6
HBA
3
HBD
96.7
PSA (Ų)
0.37
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 C26H22N2O5
MW 442.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness 0.21

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.22 4.22 60800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 60800.0 nM 4.22 Antiproliferative activity against human NCI-H460 cells after 1 hr by coulter co... 21783369

Literature References

PubMed DOI Target Context # Activities
21783369 10.1016/j.bmc.2011.06.056 NCI-H460 1

Data from ChEMBL 36 via Core Engine