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Compound Detail

CHEMBL5435060

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C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)Nc5cc(C)on5)c(Cl)c4)ccnc3cc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435060
Phase Preclinical
Structure Type MOL
InChI Key AMTMQDJQXRIWGQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

562.0
MW (Da)
6.52
ALogP
7
HBA
2
HBD
118.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28ClN5O5
MW 562.03
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.42 6.42 384.5 1
Hep 3B2
CHEMBL4296437
 IC50 6.18 6.18 664.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 384.5 nM 6.42 Antiproliferative activity against human Huh-7 cells incubated for 72 hrs by Cel... 37335602
Hep 3B2 IC50 = 664.1 nM 6.18 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