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Compound Detail

CHEMBL5532616

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COC(=O)c1ccc2c(C(=O)C(=O)NC3CCN(c4ccc(C)cc4Cl)C3=O)c[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532616
Phase Preclinical
Structure Type MOL
InChI Key KUXAUOKBRFSLHR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
3.02
ALogP
5
HBA
2
HBD
108.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3O5
MW 453.88
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.33 4.33 46830.0 1
HCCLM3
CHEMBL5465453
 IC50 4.26 4.26 54750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 46830.0 nM 4.33 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 54750.0 nM 4.26 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