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

CHEMBL4167762

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
CCN(CC)c1ccc2c(c1)OC1=CC(=[N+](CC)CC)C=CC1C2c1ccccc1C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)OC.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167762
Phase Preclinical
Structure Type MOL
InChI Key ITVMMXMFJNHMAH-SGWXSSNQSA-M
Parent Compound CHEMBL4301568
Active Moiety CHEMBL4301568
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

912.3
MW (Da)
12.16
ALogP
7
HBA
0
HBD
85.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H79ClN2O6
MW 947.74
Aromatic Rings 2
Heavy Atoms 67
NP-Likeness 1.59

Activity Summary

EC50 5 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 EC50 6.72 6.72 190.0 1
MCF7
CHEMBL387
 EC50 6.64 6.64 230.0 1
HT-29
CHEMBL384
 EC50 6.54 6.54 290.0 1
A2780
CHEMBL614004
 EC50 6.52 6.52 300.0 1
A-375
CHEMBL613859
 EC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 EC50 = 190.0 nM 6.72 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29960206
MCF7 EC50 = 230.0 nM 6.64 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29960206
HT-29 EC50 = 290.0 nM 6.54 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29960206
A2780 EC50 = 300.0 nM 6.52 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29960206
A-375 EC50 = 360.0 nM 6.44 Cytotoxicity against human A375 cells after 96 hrs by SRB assay 29960206

Literature References

PubMed DOI Target Context # Activities
29960206 10.1016/j.ejmech.2018.06.051 A-375 1
29960206 10.1016/j.ejmech.2018.06.051 A2780 1
29960206 10.1016/j.ejmech.2018.06.051 HT-29 1
29960206 10.1016/j.ejmech.2018.06.051 MCF7 1
29960206 10.1016/j.ejmech.2018.06.051 NIH3T3 1
29960206 10.1016/j.ejmech.2018.06.051 SW-1736 1

Data from ChEMBL 36 via Core Engine