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Compound Detail

CHEMBL223703

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COc1cc(C(=O)c2n[nH]c3c(C#C[C@H](C)O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223703
Phase Preclinical
Structure Type MOL
InChI Key NLKJFUPRNIPNHM-LBPRGKRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.56
ALogP
7
HBA
2
HBD
102.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O6
MW 410.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 14.0 nM 7.85 Inhibition of proliferation of human H460 cells 17286393

Literature References

PubMed DOI Target Context # Activities
17286393 10.1021/jm061348t NCI-H460 1

Data from ChEMBL 36 via Core Engine