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Compound Detail

CHEMBL5557875

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

Basic Information

ChEMBL ID CHEMBL5557875
Phase Preclinical
Structure Type MOL
InChI Key FUIRGDYEZXXMTK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

510.3
MW (Da)
3.93
ALogP
4
HBA
2
HBD
91.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15BrF3N3O4
MW 510.27
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MHCC97H
CHEMBL4296470
 IC50 4.81 4.81 15330.0 1
HCCLM3
CHEMBL5465453
 IC50 4.73 4.73 18590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MHCC97H IC50 = 15330.0 nM 4.81 Antitumor activity against human MHCC97H cells assessed as inhibition of cell gr... 38919032
HCCLM3 IC50 = 18590.0 nM 4.73 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