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Compound Detail

CHEMBL4856544

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Cc1cc(OC(F)(F)F)ccc1/N=c1\ssnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856544
Phase Preclinical
Structure Type MOL
InChI Key LYWXZIVLFCDOIF-DHDCSXOGSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
4.30
ALogP
5
HBA
0
HBD
34.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6ClF3N2OS2
MW 326.75
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.43

Activity Summary

IC50 6 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.75 4.75 18000.0 1
MCF7
CHEMBL387
 IC50 4.37 4.37 43000.0 1
5637
CHEMBL612565
 IC50 4.33 4.33 47000.0 1
Unchecked
CHEMBL612545
 IC50 4.24 4.15 57000.0 2
PANC-1
CHEMBL614139
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 18000.0 nM 4.75 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
MCF7 IC50 = 43000.0 nM 4.37 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 47000.0 nM 4.33 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 57000.0 nM 4.24 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
PANC-1 IC50 = 76000.0 nM 4.12 Cytotoxicity against human PANC1 cells assessed as reduction in cell viability i... 33951490
Unchecked IC50 = 87000.0 nM 4.06 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490

Literature References

PubMed DOI Target Context # Activities
33951490 10.1016/j.bmcl.2021.128078 Unchecked 3
35653871 10.1016/j.bmc.2022.116834 Unchecked 3
33951490 10.1016/j.bmcl.2021.128078 MCF7 1
33951490 10.1016/j.bmcl.2021.128078 5637 1
33951490 10.1016/j.bmcl.2021.128078 DU-145 1
33951490 10.1016/j.bmcl.2021.128078 PANC-1 1
33951490 10.1016/j.bmcl.2021.128078 A-431 1
35653871 10.1016/j.bmc.2022.116834 Feline immunodeficiency virus 1
35653871 10.1016/j.bmc.2022.116834 ADMET 1

Data from ChEMBL 36 via Core Engine