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Compound Detail

CHEMBL5432091

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C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(OCC)c4)ccnc3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432091
Phase Preclinical
Structure Type MOL
InChI Key FKSJMXTVERTLCS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
5.61
ALogP
6
HBA
2
HBD
102.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N4O5
MW 530.63
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.45 6.45 356.1 1
Hep 3B2
CHEMBL4296437
 IC50 6.29 6.29 509.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 356.1 nM 6.45 Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel... 37335602
Hep 3B2 IC50 = 509.1 nM 6.29 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