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

CHEMBL4130006

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
COc1ccc(CN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cnnc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4130006
Phase Preclinical
Structure Type MOL
InChI Key QDBNVURCWMGFJH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
4.70
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F6N5O3
MW 489.38
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.07 5.07 8540.0 1
MCF7
CHEMBL387
 IC50 4.81 4.81 15470.0 1
A549
CHEMBL392
 IC50 4.79 4.79 16180.0 1
MDA-MB-231
CHEMBL400
 IC50 4.6 4.6 25280.0 1
DU-145
CHEMBL613508
 IC50 4.58 4.58 26390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 8540.0 nM 5.07 Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... 29657100
MCF7 IC50 = 15470.0 nM 4.81 Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat... 29657100
A549 IC50 = 16180.0 nM 4.79 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 29657100
MDA-MB-231 IC50 = 25280.0 nM 4.6 Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... 29657100
DU-145 IC50 = 26390.0 nM 4.58 Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba... 29657100

Literature References

PubMed DOI Target Context # Activities
29657100 10.1016/j.bmcl.2018.03.074 MCF7 1
29657100 10.1016/j.bmcl.2018.03.074 A549 1
29657100 10.1016/j.bmcl.2018.03.074 MDA-MB-231 1
29657100 10.1016/j.bmcl.2018.03.074 DU-145 1
29657100 10.1016/j.bmcl.2018.03.074 B16-F10 1

Data from ChEMBL 36 via Core Engine