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Compound Detail

CHEMBL530543

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O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL530543
Phase Preclinical
Structure Type MOL
InChI Key ABOVRDBEJDIBMZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.1
MW (Da)
6.68
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.53
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 C15H8Cl2F6N2O
MW 417.14
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.28

Activity Summary

IC50 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LAD2
CHEMBL4483253
 IC50 6.1 6.1 790.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.89 5.7533 1300.0 3
Schistosoma japonicum
CHEMBL612644
 IC50 5.66 5.605 2200.0 2
HeLa
CHEMBL399
 IC50 5.57 5.57 2690.0 1
HepG2
CHEMBL395
 IC50 5.11 5.11 7720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LAD2 IC50 = 790.0 nM 6.1 Anti-pseudo allergic activity in human LAD2 cells assessed as inhibition of C48/... 35876064
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Antiproliferative activity against mouse KLN205 cells after 5 days by SRB assay 22153346
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human CRL2813 cells after 5 days by SRB assay 22153346
Schistosoma japonicum IC50 = 2200.0 nM 5.66 Antischistosomal activity against adult stage of Schistosoma japonicum after 72 ... 26856921
NON-PROTEIN TARGET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human CRL2351 cells after 5 days by SRB assay 22153346
HeLa IC50 = 2690.0 nM 5.57 Cytotoxicity against human HeLa cells by SRB assay 36067930
Schistosoma japonicum IC50 = 2800.0 nM 5.55 Antischistosomal activity against juvenile stage of Schistosoma japonicum after ... 26856921
HepG2 IC50 = 7720.0 nM 5.11 Cytotoxicity against human HepG2 cells by SRB assay 36067930

Literature References

PubMed DOI Target Context # Activities
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus aureus 17
35876064 10.1021/acs.jmedchem.2c00846 Mus musculus 7
35876064 10.1021/acs.jmedchem.2c00846 LAD2 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus epidermidis 4
26856921 10.1016/j.bmcl.2016.01.075 Schistosoma japonicum 4
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecium 3
22153346 10.1016/j.bmcl.2011.10.126 NON-PROTEIN TARGET 3
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecalis 2
35876064 10.1021/acs.jmedchem.2c00846 HEK293 2
36067930 10.1016/j.bmcl.2022.128975 HepG2 1
36067930 10.1016/j.bmcl.2022.128975 HeLa 1
35876064 10.1021/acs.jmedchem.2c00846 Mas-related G-protein coupled receptor member X2 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
22153346 10.1016/j.bmcl.2011.10.126 Eukaryotic translation initiation factor 2-alpha kinase 1 1
22153346 10.1016/j.bmcl.2011.10.126 No relevant target 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine