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

CHEMBL4072725

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
CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(C(F)(F)F)cc1)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072725
Phase Preclinical
Structure Type MOL
InChI Key CUTXNWJTGUIISR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
6.48
ALogP
4
HBA
3
HBD
88.7
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F3N3O4
MW 479.50
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Hs 683
CHEMBL612596
 IC50 4.96 4.96 11000.0 1
T98G
CHEMBL614775
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10000.0 nM 5.0 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
Hs 683 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 15000.0 nM 4.82 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay 28475330

Literature References

PubMed DOI Target Context # Activities
28475330 10.1021/acs.jmedchem.7b00533 Unchecked 4
28475330 10.1021/acs.jmedchem.7b00533 Hs 683 1
28475330 10.1021/acs.jmedchem.7b00533 T98G 1

Data from ChEMBL 36 via Core Engine