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Compound Detail

CHEMBL5557232

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Cc1ccc(N2CCC(NC(=O)C(=O)Nc3ccc4c(c3)CCC4)C2=O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557232
Phase Preclinical
Structure Type MOL
InChI Key RQNOCDTXAZUSCO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
3.00
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O3
MW 411.89
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 5.46
Kd 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 5.46 5.46 3510.0 1
HCCLM3
CHEMBL5465453
 IC50 4.93 4.93 11670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 3510.0 nM 5.46 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 11670.0 nM 4.93 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