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Compound Detail

CHEMBL5558059

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

Basic Information

ChEMBL ID CHEMBL5558059
Phase Preclinical
Structure Type MOL
InChI Key VTMIUXRQIIAXFE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.9
MW (Da)
3.11
ALogP
4
HBA
2
HBD
106.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17ClN4O3
MW 420.86
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.47 4.47 33730.0 1
HCCLM3
CHEMBL5465453
 IC50 4.25 4.25 55800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 33730.0 nM 4.47 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 55800.0 nM 4.25 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