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Compound Detail

CHEMBL5413844

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C=CC(=O)N1CCC(c2cc3c(Oc4ccc5c(C(=O)NC)c(C)oc5c4)ccnc3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413844
Phase Preclinical
Structure Type MOL
InChI Key CWQFPDSGFWBQFD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
5.34
ALogP
6
HBA
1
HBD
93.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O5
MW 499.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 7.48 7.48 32.9 1
Hep 3B2
CHEMBL4296437
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 32.89 nM 7.48 Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel... 37335602
Hep 3B2 IC50 = 41.05 nM 7.39 Antiproliferative activity against human Hep3B 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