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

CHEMBL3298079

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
O=C1NC(O)(CCn2cc(Cc3ccccc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298079
Phase Preclinical
Structure Type MOL
InChI Key DBDOHDUBLODTKI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
3.72
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N4O4
MW 496.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.28

Activity Summary

IC50 3 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.41 4.41 39200.0 1
HCT-116
CHEMBL394
 IC50 4.29 4.29 51200.0 1
HEK293
CHEMBL614818
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 39200.0 nM 4.41 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 24880230
HCT-116 IC50 = 51200.0 nM 4.29 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 24880230
HEK293 IC50 = 86000.0 nM 4.07 Cytotoxicity against human HEK293 cells after 24 hrs by MTT assay 24880230

Literature References

PubMed DOI Target Context # Activities
24880230 10.1016/j.ejmech.2014.05.042 MCF7 1
24880230 10.1016/j.ejmech.2014.05.042 MDA-MB-231 1
24880230 10.1016/j.ejmech.2014.05.042 PC-3 1
24880230 10.1016/j.ejmech.2014.05.042 HCT-116 1
24880230 10.1016/j.ejmech.2014.05.042 U-937 1
24880230 10.1016/j.ejmech.2014.05.042 HEK293 1

Data from ChEMBL 36 via Core Engine