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Compound Detail

CHEMBL4164793

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O=c1nc(O)c(Cl)cn1[C@@H]1C(F)=C(CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164793
Phase Preclinical
Structure Type MOL
InChI Key UBMVSDYZUILBLN-PRJMDXOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.6
MW (Da)
-0.91
ALogP
7
HBA
4
HBD
115.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10ClFN2O5
MW 292.65
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.47

Activity Summary

IC50 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.21 4.21 61880.0 1
SNU-638
CHEMBL614935
 IC50 4.06 4.06 86830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 61880.0 nM 4.21 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... 29906687
SNU-638 IC50 = 86830.0 nM 4.06 Cytotoxicity against human SNU638 cells assessed as decrease in cell viability a... 29906687

Literature References

PubMed DOI Target Context # Activities
29906687 10.1016/j.ejmech.2018.06.003 A549 1
29906687 10.1016/j.ejmech.2018.06.003 HCT-116 1
29906687 10.1016/j.ejmech.2018.06.003 SNU-638 1
29906687 10.1016/j.ejmech.2018.06.003 MDA-MB-231 1
29906687 10.1016/j.ejmech.2018.06.003 SK-HEP1 1
29906687 10.1016/j.ejmech.2018.06.003 PC-3 1

Data from ChEMBL 36 via Core Engine