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Compound Detail

CHEMBL4750911

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FC(F)Oc1ccc2[nH]c(SCc3cn(-c4cccc(Cl)c4Cl)nn3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750911
Phase Preclinical
Structure Type MOL
InChI Key ULRKILYZVRLJSD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
5.34
ALogP
6
HBA
1
HBD
68.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11Cl2F2N5OS
MW 442.28
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.55

Activity Summary

IC50 3 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.16 4.16 69750.0 1
CHO-K1
CHEMBL614031
 IC50 4.07 4.07 85050.0 1
B16-F10
CHEMBL612656
 IC50 4.04 4.04 90500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 69750.0 nM 4.16 Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea... 34046624
CHO-K1 IC50 = 85050.0 nM 4.07 Cytotoxicity against human CHO-K1 cells assessed as reduction in cell viability ... 34046624
B16-F10 IC50 = 90500.0 nM 4.04 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 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