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Compound Detail

CHEMBL5505774

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

Basic Information

ChEMBL ID CHEMBL5505774
Phase Preclinical
Structure Type MOL
InChI Key FRRALEVRFNTQFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
2.94
ALogP
4
HBA
3
HBD
102.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN3O4
MW 411.85
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.14 4.14 72220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 72220.0 nM 4.14 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 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