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Compound Detail

CHEMBL5505744

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Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2CN(C(=O)C(=O)c2c[nH]c4ccc(Br)cc24)C3)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5505744
Phase Preclinical
Structure Type MOL
InChI Key WDAADABKBXZPCW-IYBDPMFKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.8
MW (Da)
4.59
ALogP
3
HBA
1
HBD
73.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21BrClN3O3
MW 514.81
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.73 4.73 18470.0 1
HCCLM3
CHEMBL5465453
 IC50 4.57 4.57 26740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 18470.0 nM 4.73 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 26740.0 nM 4.57 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