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

CHEMBL5542858

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
Cc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4ccc(F)cc34)C2=O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542858
Phase Preclinical
Structure Type MOL
InChI Key WQQQRECLXAUBIH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.8
MW (Da)
3.37
ALogP
3
HBA
2
HBD
82.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClFN3O3
MW 413.84
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.46 4.46 35050.0 1
HCCLM3
CHEMBL5465453
 IC50 4.35 4.35 44270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 35050.0 nM 4.46 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 44270.0 nM 4.35 Antitumor activity against human HCCLM3 cells assessed as inhibition of cell gro... 38919032

Literature References

PubMed DOI Target Context # Activities
38919032 10.1021/acs.jmedchem.4c00242 MHCC97H 1
38919032 10.1021/acs.jmedchem.4c00242 HCCLM3 1

Data from ChEMBL 36 via Core Engine