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Compound Detail

CHEMBL4081307

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O=C([C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OCc5ccccc5)cc4)cc(=O)c3c(O)c2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O)N1CCN(CCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4081307
Phase Preclinical
Structure Type MOL
InChI Key BWQOHBNLKWKEDV-VOYYEFOTSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

979.0
MW (Da)
3.19
ALogP
18
HBA
4
HBD
267.9
PSA (Ų)
0.10
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 C49H46N4O16S
MW 978.99
Aromatic Rings 7
Heavy Atoms 70
NP-Likeness 0.04

Activity Summary

IC50 5 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.17 6.17 670.0 1
MCF7
CHEMBL387
 IC50 5.78 5.78 1650.0 1
HCT-116
CHEMBL394
 IC50 5.24 5.24 5700.0 1
HepG2
CHEMBL395
 IC50 5.19 5.19 6400.0 1
L02
CHEMBL4296457
 IC50 4.4 4.4 39870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 670.0 nM 6.17 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28458133
MCF7 IC50 = 1650.0 nM 5.78 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28458133
HCT-116 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28458133
HepG2 IC50 = 6400.0 nM 5.19 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28458133
L02 IC50 = 39870.0 nM 4.4 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