Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL493368

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCN1C(=O)Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493368
Phase Preclinical
Structure Type MOL
InChI Key HDIWMTBSMWHKJA-VWLOTQADSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.23
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.45
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 C25H24N4O5
MW 460.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.42

Activity Summary

IC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 9.4 9.4 0.4 1
NCI-H460
CHEMBL396
 IC50 9.0 9.0 1.0 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 = 0.4 nM 9.4 Antiproliferative activity against human HCT116 cells after 3 days 19254843
NCI-H460 IC50 = 0.99 nM 9.0 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