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Compound Detail

CHEMBL4091087

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CC(CNC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091087
Phase Preclinical
Structure Type MOL
InChI Key NYNILHDPYKLQNQ-BIGURJQQSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

923.9
MW (Da)
3.55
ALogP
17
HBA
5
HBD
273.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H41N3O16S
MW 923.91
Aromatic Rings 7
Heavy Atoms 66
NP-Likeness 0.25

Activity Summary

IC50 5 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.13 6.13 740.0 1
HepG2
CHEMBL395
 IC50 5.74 5.74 1830.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 1990.0 1
HCT-116
CHEMBL394
 IC50 5.59 5.59 2590.0 1
L02
CHEMBL4296457
 IC50 4.49 4.49 32460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 740.0 nM 6.13 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28458133
HepG2 IC50 = 1830.0 nM 5.74 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28458133
MCF7 IC50 = 1990.0 nM 5.7 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28458133
HCT-116 IC50 = 2590.0 nM 5.59 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28458133
L02 IC50 = 32460.0 nM 4.49 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 28458133

Literature References

PubMed DOI Target Context # Activities
28458133 10.1016/j.ejmech.2017.03.020 No relevant target 6
28458133 10.1016/j.ejmech.2017.03.020 L02 2
28458133 10.1016/j.ejmech.2017.03.020 MCF7 1
28458133 10.1016/j.ejmech.2017.03.020 HCT-116 1
28458133 10.1016/j.ejmech.2017.03.020 PC-3 1
28458133 10.1016/j.ejmech.2017.03.020 HepG2 1
28458133 10.1016/j.ejmech.2017.03.020 Unchecked 1
28458133 10.1016/j.ejmech.2017.03.020 ADMET 1

Data from ChEMBL 36 via Core Engine