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

CHEMBL4587618

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
COc1cc2c(Oc3c(F)cc(NC(=O)NN4C(=O)CCSC4c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1C[C@H]2CCCC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587618
Phase Preclinical
Structure Type MOL
InChI Key VQNATWRSKHOTAM-XEXVWXOQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

753.8
MW (Da)
8.18
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H39F4N5O5S
MW 753.82
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.1 6.1 790.0 1
A549
CHEMBL392
 IC50 5.44 5.44 3610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 790.0 nM 6.1 Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay 30503936
A549 IC50 = 3610.0 nM 5.44 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30503936

Literature References

PubMed DOI Target Context # Activities
30503936 10.1016/j.ejmech.2018.11.057 Hepatocyte growth factor receptor 1
30503936 10.1016/j.ejmech.2018.11.057 A549 1
30503936 10.1016/j.ejmech.2018.11.057 HT-29 1
30503936 10.1016/j.ejmech.2018.11.057 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine