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Compound Detail

CHEMBL4764858

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Fc1ccc(-n2cc(CSc3nc4cc(OC(F)F)ccc4[nH]3)nn2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764858
Phase Preclinical
Structure Type MOL
InChI Key UUWFCLHWRLDWRZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
4.32
ALogP
6
HBA
1
HBD
68.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F4N5OS
MW 409.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.89

Activity Summary

IC50 3 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.25 4.25 56790.0 1
CHO-K1
CHEMBL614031
 IC50 4.25 4.25 56100.0 1
PC-3
CHEMBL390
 IC50 4.18 4.18 65250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 56790.0 nM 4.25 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 34046624
CHO-K1 IC50 = 56100.0 nM 4.25 Cytotoxicity against human CHO-K1 cells assessed as reduction in cell viability ... 34046624
PC-3 IC50 = 65250.0 nM 4.18 Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea... 34046624

Literature References

PubMed DOI Target Context # Activities
34046624 10.1039/d0md00414f PC-3 1
34046624 10.1039/d0md00414f B16-F10 1
34046624 10.1039/d0md00414f CHO-K1 1

Data from ChEMBL 36 via Core Engine