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Compound Detail

CHEMBL493949

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccc1)C=N3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493949
Phase Preclinical
Structure Type MOL
InChI Key VXDRHNKMVQWCMB-LJAQVGFWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
3.80
ALogP
8
HBA
1
HBD
97.0
PSA (Ų)
0.38
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 C29H24N4O4
MW 492.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.55

Activity Summary

IC50 3 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.44 9.44 0.4 1
NCI-H460
CHEMBL396
 IC50 9.04 9.04 0.9 1
QG-56
CHEMBL612268
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.36 nM 9.44 Antiproliferative activity against human HCT116 cells after 3 days 19254843
NCI-H460 IC50 = 0.91 nM 9.04 Antiproliferative activity against human NCI-H460 cells after 3 days 19254843
QG-56 IC50 = 2.1 nM 8.68 Antiproliferative activity against human QG56 cells after 3 days 19254843

Literature References

PubMed DOI Target Context # Activities
19254843 10.1016/j.bmcl.2009.02.031 HCT-116 1
19254843 10.1016/j.bmcl.2009.02.031 QG-56 1
19254843 10.1016/j.bmcl.2009.02.031 NCI-H460 1

Data from ChEMBL 36 via Core Engine