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Compound Detail

CHEMBL4062766

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O=C(NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062766
Phase Preclinical
Structure Type MOL
InChI Key WNMZINZGDBBHDU-WSXMSHRASA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

909.9
MW (Da)
3.16
ALogP
17
HBA
5
HBD
273.5
PSA (Ų)
0.07
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 C45H39N3O16S
MW 909.88
Aromatic Rings 7
Heavy Atoms 65
NP-Likeness 0.20

Activity Summary

IC50 5 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.44 6.44 360.0 1
HepG2
CHEMBL395
 IC50 5.83 5.83 1480.0 1
MCF7
CHEMBL387
 IC50 5.6 5.6 2510.0 1
HCT-116
CHEMBL394
 IC50 4.87 4.87 13580.0 1
L02
CHEMBL4296457
 IC50 4.71 4.71 19310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 360.0 nM 6.44 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28458133
HepG2 IC50 = 1480.0 nM 5.83 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28458133
MCF7 IC50 = 2510.0 nM 5.6 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28458133
HCT-116 IC50 = 13580.0 nM 4.87 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28458133
L02 IC50 = 19310.0 nM 4.71 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