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Compound Detail

CHEMBL4640965

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CCCCCC(=O)N[C@H](C(=O)NCCCCCCN)c1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640965
Phase Preclinical
Structure Type MOL
InChI Key AZKMINFVLOZYMO-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.64
ALogP
4
HBA
3
HBD
93.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H39N3O3
MW 453.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

EC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL5980
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein EC50 = 13000.0 nM 4.89 Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeL... 32605372

Literature References

PubMed DOI Target Context # Activities
32605372 10.1021/acs.jmedchem.0c00413 Genome polyprotein 6
32605372 10.1021/acs.jmedchem.0c00413 HeLa 1
32605372 10.1021/acs.jmedchem.0c00413 Trypsin 1
32605372 10.1021/acs.jmedchem.0c00413 Prothrombin 1

Data from ChEMBL 36 via Core Engine