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Compound Detail

CHEMBL5403437

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C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)Cc5ccccc5)cc4F)ccnc3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403437
Phase Preclinical
Structure Type MOL
InChI Key PDCMDOBMAXEQRD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
6.25
ALogP
5
HBA
1
HBD
80.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30FN3O4
MW 539.61
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hep 3B2
CHEMBL4296437
 IC50 5.87 5.87 1346.0 1
Huh-7
CHEMBL614039
 IC50 5.66 5.66 2208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hep 3B2 IC50 = 1346.0 nM 5.87 Antiproliferative activity against human Hep3B cells incubated for 72 hrs by Cel... 37335602
Huh-7 IC50 = 2208.0 nM 5.66 Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel... 37335602

Literature References

PubMed DOI Target Context # Activities
37335602 10.1021/acs.jmedchem.3c00455 Fibroblast growth factor receptor 4 1
37335602 10.1021/acs.jmedchem.3c00455 Huh-7 1
37335602 10.1021/acs.jmedchem.3c00455 Hep 3B2 1

Data from ChEMBL 36 via Core Engine