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

CHEMBL255713

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
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255713
Phase Preclinical
Structure Type MOL
InChI Key DKLMPQGUJVSLHD-KKMKTNMSSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.62
ALogP
8
HBA
1
HBD
103.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O5
MW 461.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.78

Activity Summary

IC50 3 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.43 7.43 36.8 1
HT-29
CHEMBL384
 IC50 6.25 6.06 560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 36.8 nM 7.43 Antiproliferative activity against human H460 cells after 1 hr of drug exposure ... 18424133
HT-29 IC50 = 560.0 nM 6.25 Antiproliferative activity against BCRP overexpressing mitoxantrone-resistant hu... 18424133
HT-29 IC50 = 1350.0 nM 5.87 Antiproliferative activity against human HT29 cells after 1 hr of drug exposure ... 18424133

Literature References

PubMed DOI Target Context # Activities
18424133 10.1016/j.bmcl.2008.03.074 Mus musculus 13
18424133 10.1016/j.bmcl.2008.03.074 PANC-1 3
18424133 10.1016/j.bmcl.2008.03.074 HT-29 3
18424133 10.1016/j.bmcl.2008.03.074 MKN-28 3
18424133 10.1016/j.bmcl.2008.03.074 NON-PROTEIN TARGET 2
18424133 10.1016/j.bmcl.2008.03.074 NCI-H460 1

Data from ChEMBL 36 via Core Engine