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Compound Detail

CHEMBL2440357

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CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(/C=C2\SC(=O)N(CCOC(C)=O)C2=O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440357
Phase Preclinical
Structure Type MOL
InChI Key INBJZDZLFVBUQS-WEYAHOKMSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

731.9
MW (Da)
0.42
ALogP
11
HBA
8
HBD
282.0
PSA (Ų)
0.03
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H49N9O8S
MW 731.88
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.32
Ki 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3600.0 nM 5.44 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834
Unchecked IC50 = 4800.0 nM 5.32 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834

Literature References

PubMed DOI Target Context # Activities
24083834 10.1021/jm400828u Unchecked 6
24083834 10.1021/jm400828u ADMET 1
24083834 10.1021/jm400828u Prothrombin 1

Data from ChEMBL 36 via Core Engine