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Compound Detail

CHEMBL4876624

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FC(F)(F)Oc1ccc(/N=c2\ssnc2Cl)cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876624
Phase Preclinical
Structure Type MOL
InChI Key PNURSILWCVLKRI-NVNXTCNLSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

391.6
MW (Da)
4.75
ALogP
5
HBA
0
HBD
34.5
PSA (Ų)
0.69
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 C9H3BrClF3N2OS2
MW 391.62
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.37

Activity Summary

IC50 6 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.47 4.27 34000.0 2
5637
CHEMBL612565
 IC50 4.44 4.44 36000.0 1
DU-145
CHEMBL613508
 IC50 4.28 4.28 52000.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 73000.0 1
A-431
CHEMBL614069
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34000.0 nM 4.47 Cytotoxicity against human UCH1 cells assessed as reduction in cell viability in... 33951490
5637 IC50 = 36000.0 nM 4.44 Cytotoxicity against human 5637 cells assessed as reduction in cell viability in... 33951490
DU-145 IC50 = 52000.0 nM 4.28 Cytotoxicity against human DU-145 cells assessed as reduction in cell viability ... 33951490
MCF7 IC50 = 73000.0 nM 4.14 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33951490
Unchecked IC50 = 85000.0 nM 4.07 Cytotoxicity against human UCH2 cells assessed as reduction in cell viability in... 33951490
A-431 IC50 = 100000.0 nM 4.0 Cytotoxicity against human A-431 cells assessed as reduction in cell viability i... 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