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Compound Detail

CHEMBL1981438

CLOFLUCARBAN
🧪 Phase II
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🧪 Phase II
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1981438
Name CLOFLUCARBAN
Phase Phase II
Structure Type MOL
InChI Key ZFSXZJXLKAJIGS-UHFFFAOYSA-N

Known Names

Cloflucarban Halocarban Halocarbano NSC-114133
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
4
Known Names

Molecular Properties

349.1
MW (Da)
5.66
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.72
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1965

Extended Properties

Molecular Formula C14H9Cl2F3N2O
MW 349.14
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.81

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 8.3438 1.0 8
HeLa
CHEMBL399
 IC50 5.35 5.35 4500.0 1
HepG2
CHEMBL395
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.0 nM 9.0 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 3.0 nM 8.52 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 3.0 nM 8.52 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 3.0 nM 8.52 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 3.0 nM 8.52 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 9.0 nM 8.05 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 9.0 nM 8.05 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 27.0 nM 7.57 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
HeLa IC50 = 4500.0 nM 5.35 Cytotoxicity against human HeLa cells by SRB assay 36067930
HepG2 IC50 = 7700.0 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 19
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecium 5
36067930 10.1016/j.bmcl.2022.128975 Enterococcus faecalis 4
36067930 10.1016/j.bmcl.2022.128975 Staphylococcus epidermidis 4
36067930 10.1016/j.bmcl.2022.128975 HeLa 1
36067930 10.1016/j.bmcl.2022.128975 HepG2 1

Data from ChEMBL 36 via Core Engine