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Compound Detail

CHEMBL2440157

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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(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440157
Phase Preclinical
Structure Type MOL
InChI Key FHTFGLYOMFIECU-KWGJCFFGSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

752.0
MW (Da)
2.22
ALogP
9
HBA
8
HBD
238.6
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H49N9O5S2
MW 751.98
Aromatic Rings 2
Heavy Atoms 52
NP-Likeness -0.61

Activity Summary

Ki 2 meas. best 5.26
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.26 5.16 5500.0 2
Unchecked
CHEMBL612545
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5500.0 nM 5.26 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834
Unchecked Ki = 8800.0 nM 5.06 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834
Unchecked IC50 = 10900.0 nM 4.96 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 Prothrombin 1

Data from ChEMBL 36 via Core Engine