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Compound Detail

CHEMBL4077014

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FC(F)(F)c1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077014
Phase Preclinical
Structure Type MOL
InChI Key XCJASRNEMCYHFT-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

376.0
MW (Da)
5.87
ALogP
2
HBA
1
HBD
24.4
PSA (Ų)
0.64
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H5Cl4F3N2
MW 375.99
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 6.96 6.96 110.0 2
OPM-2
CHEMBL2366353
 IC50 6.52 6.52 300.0 1
MM1.S
CHEMBL4296471
 IC50 6.0 6.0 1000.0 2
PBL
CHEMBL614233
 IC50 4.82 4.82 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 110.0 nM 6.96 Cytotoxicity against human RPMI8226 cells after 48 hrs by MTT assay 28916338
RPMI-8226 IC50 = 110.0 nM 6.96 Cytotoxicity in human RPMI8226 cells incubated for 48 hrs by MTT assay -
OPM-2 IC50 = 300.0 nM 6.52 Cytotoxicity in human OPM2 cells incubated for 48 hrs by MTT assay -
MM1.S IC50 = 1000.0 nM 6.0 Cytotoxicity against human MM1S cells after 48 hrs by MTT assay 28916338
MM1.S IC50 = 1000.0 nM 6.0 Cytotoxicity in human MM1S cells incubated for 48 hrs by MTT assay -
PBL IC50 = 15000.0 nM 4.82 Cytotoxicity against PBL (unknown origin) after 48 hrs by MTT assay 28916338
PBL IC50 = 15000.0 nM 4.82 Cytotoxicity in human PBL cells incubated for 48 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
28916338 10.1016/j.bmcl.2017.09.002 DEP domain-containing mTOR-interacting protein 11
28916338 10.1016/j.bmcl.2017.09.002 RPMI-8226 6
28916338 10.1016/j.bmcl.2017.09.002 Mus musculus 3
28916338 10.1016/j.bmcl.2017.09.002 Unchecked 2
28916338 10.1016/j.bmcl.2017.09.002 PBL 1
28916338 10.1016/j.bmcl.2017.09.002 MM1.S 1

Data from ChEMBL 36 via Core Engine