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

CHEMBL4571021

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
CCCCCCCCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4571021
Phase Preclinical
Structure Type MOL
InChI Key IAQDQAFYVVOHEE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.65
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O4
MW 450.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.4 7.4 40.1 1
HepG2
CHEMBL395
 IC50 6.54 6.54 286.7 1
HCT-116
CHEMBL394
 IC50 6.53 6.53 293.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 40.1 nM 7.4 Antiproliferative activity against human SKOV3 cells after 24 hrs by MTT assay 27213819
HepG2 IC50 = 286.7 nM 6.54 Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay 27213819
HCT-116 IC50 = 293.3 nM 6.53 Antiproliferative activity against human HCT116 cells after 24 hrs by MTT assay 27213819

Literature References

PubMed DOI Target Context # Activities
27213819 10.1021/acs.jmedchem.6b00158 SK-OV-3 1
27213819 10.1021/acs.jmedchem.6b00158 HCT-116 1
27213819 10.1021/acs.jmedchem.6b00158 HepG2 1
27213819 10.1021/acs.jmedchem.6b00158 No relevant target 1

Data from ChEMBL 36 via Core Engine