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Compound Detail

CHEMBL4175005

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

Basic Information

ChEMBL ID CHEMBL4175005
Phase Preclinical
Structure Type MOL
InChI Key UMGCQQYCRXIHJG-PRJMDXOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.1
MW (Da)
-0.95
ALogP
7
HBA
4
HBD
115.8
PSA (Ų)
0.49
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 C10H10FIN2O5
MW 384.10
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.44

Activity Summary

IC50 4 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.33 4.33 46400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.26 4.26 55150.0 1
SNU-638
CHEMBL614935
 IC50 4.15 4.15 70240.0 1
HCT-116
CHEMBL394
 IC50 4.07 4.07 84500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 46400.0 nM 4.33 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... 29906687
MDA-MB-231 IC50 = 55150.0 nM 4.26 Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... 29906687
SNU-638 IC50 = 70240.0 nM 4.15 Cytotoxicity against human SNU638 cells assessed as decrease in cell viability a... 29906687
HCT-116 IC50 = 84500.0 nM 4.07 Cytotoxicity against human HCT116 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