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Compound Detail

CHEMBL492381

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

Basic Information

ChEMBL ID CHEMBL492381
Phase Preclinical
Structure Type MOL
InChI Key AYWRQLONVLQOJQ-LJAQVGFWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
3.67
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24N4O5
MW 508.53
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.34

Activity Summary

IC50 3 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.6 9.6 0.2 1
NCI-H460
CHEMBL396
 IC50 9.42 9.42 0.4 1
QG-56
CHEMBL612268
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 0.25 nM 9.6 Antiproliferative activity against human HCT116 cells after 3 days 19254843
NCI-H460 IC50 = 0.38 nM 9.42 Antiproliferative activity against human NCI-H460 cells after 3 days 19254843
QG-56 IC50 = 1.2 nM 8.92 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