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

CHEMBL1090849

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
COc1nc(C)c(CCOC(C)=O)c(OC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090849
Phase Preclinical
Structure Type MOL
InChI Key NBDFBDZOMPGTQD-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
0.91
ALogP
6
HBA
0
HBD
70.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N2O4
MW 240.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.33

Activity Summary

IC50 4 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.4 4.4 40000.0 1
SW-620
CHEMBL612262
 IC50 4.36 4.36 44000.0 1
NCI-H460
CHEMBL396
 IC50 4.33 4.33 47000.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 40000.0 nM 4.4 Antitumor activity against human HCT116 cells after 24 hrs by MTT assay 20211564
SW-620 IC50 = 44000.0 nM 4.36 Antitumor activity against human SW620 cells after 24 hrs by MTT assay 20211564
NCI-H460 IC50 = 47000.0 nM 4.33 Antitumor activity against human H460 cells after 24 hrs by MTT assay 20211564
MCF7 IC50 = 65000.0 nM 4.19 Antitumor activity against human MCF7 cells after 24 hrs by MTT assay 20211564

Literature References

PubMed DOI Target Context # Activities
20211564 10.1016/j.bmc.2010.02.023 MOLT-4 1
20211564 10.1016/j.bmc.2010.02.023 HCT-116 1
20211564 10.1016/j.bmc.2010.02.023 SW-620 1
20211564 10.1016/j.bmc.2010.02.023 MCF7 1
20211564 10.1016/j.bmc.2010.02.023 NCI-H460 1

Data from ChEMBL 36 via Core Engine