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Compound Detail

CHEMBL4079050

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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)N5CCN(CCOc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079050
Phase Preclinical
Structure Type MOL
InChI Key JIAYJVMTKKRJNR-RCGGPWANSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

826.8
MW (Da)
0.05
ALogP
18
HBA
4
HBD
267.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38N4O16S
MW 826.79
Aromatic Rings 5
Heavy Atoms 58
NP-Likeness 0.17

Activity Summary

IC50 5 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.9 5.9 1270.0 1
MCF7
CHEMBL387
 IC50 5.44 5.44 3640.0 1
PC-3
CHEMBL390
 IC50 5.44 5.44 3650.0 1
HepG2
CHEMBL395
 IC50 5.02 5.02 9530.0 1
L02
CHEMBL4296457
 IC50 4.64 4.64 22940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1270.0 nM 5.9 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28458133
MCF7 IC50 = 3640.0 nM 5.44 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28458133
PC-3 IC50 = 3650.0 nM 5.44 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28458133
HepG2 IC50 = 9530.0 nM 5.02 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28458133
L02 IC50 = 22940.0 nM 4.64 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