Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4068994

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCCOc1nonc1S(=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 CHEMBL4068994
Phase Preclinical
Structure Type MOL
InChI Key GCFJRQYHZSOCBJ-PHFSIDBRSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

907.9
MW (Da)
4.31
ALogP
17
HBA
5
HBD
259.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H41N3O15S
MW 907.91
Aromatic Rings 7
Heavy Atoms 65
NP-Likeness 0.10

Activity Summary

IC50 5 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.05 7.05 90.0 1
HepG2
CHEMBL395
 IC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 IC50 5.53 5.53 2960.0 1
HCT-116
CHEMBL394
 IC50 5.14 5.14 7250.0 1
L02
CHEMBL4296457
 IC50 4.32 4.32 47960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 90.0 nM 7.05 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 28458133
HepG2 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 28458133
MCF7 IC50 = 2960.0 nM 5.53 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 28458133
HCT-116 IC50 = 7250.0 nM 5.14 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28458133
L02 IC50 = 47960.0 nM 4.32 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 HepG2 41
28458133 10.1016/j.ejmech.2017.03.020 L02 10
28458133 10.1016/j.ejmech.2017.03.020 No relevant target 6
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 Unchecked 1
28458133 10.1016/j.ejmech.2017.03.020 ADMET 1

Data from ChEMBL 36 via Core Engine