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Compound Detail

CHEMBL5559248

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Cc1ccc(N2CCC(NC(=O)C(=O)Nc3ccc(-c4ccccc4)cc3)C2=O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5559248
Phase Preclinical
Structure Type MOL
InChI Key INSCZPAHMNJPMU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
4.18
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22ClN3O3
MW 447.92
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 5.25
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 5.25 5.25 5590.0 1
HCCLM3
CHEMBL5465453
 IC50 4.75 4.75 17650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 5590.0 nM 5.25 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 17650.0 nM 4.75 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 Beta-1,3-glucuronyltransferase 3 1
38919032 10.1021/acs.jmedchem.4c00242 MHCC97H 1
38919032 10.1021/acs.jmedchem.4c00242 HCCLM3 1

Data from ChEMBL 36 via Core Engine