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Compound Detail

CHEMBL4781867

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Cc1c(NC(=O)Cn2cc(CSc3nc4cc(OC(F)F)ccc4[nH]3)nn2)cccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781867
Phase Preclinical
Structure Type MOL
InChI Key SVVGUPRGPGJGMT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
3.90
ALogP
9
HBA
2
HBD
140.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F2N7O4S
MW 489.46
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.85

Activity Summary

IC50 3 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-K1
CHEMBL614031
 IC50 4.21 4.21 62210.0 1
PC-3
CHEMBL390
 IC50 4.18 4.18 66190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-K1 IC50 = 62210.0 nM 4.21 Cytotoxicity against human CHO-K1 cells assessed as reduction in cell viability ... 34046624
PC-3 IC50 = 66190.0 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