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Compound Detail

CHEMBL5542332

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O=C(NC1CCN(c2ccc(F)cc2)C1=O)C(=O)c1c[nH]c2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5542332
Phase Preclinical
Structure Type MOL
InChI Key PCWWQZMPICTEGE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
3.17
ALogP
3
HBA
2
HBD
82.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15BrFN3O3
MW 444.26
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.93 4.93 11820.0 1
HCCLM3
CHEMBL5465453
 IC50 4.6 4.6 24860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 11820.0 nM 4.93 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 24860.0 nM 4.6 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