Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2440340

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1cccs1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2440340
Phase Preclinical
Structure Type MOL
InChI Key IXZXNBNPEKQWDR-ULQDDVLXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

524.7
MW (Da)
-0.12
ALogP
7
HBA
8
HBD
218.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H40N8O4S
MW 524.69
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 4.85
Ki 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14100.0 1
Unchecked
CHEMBL612545
 Ki 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14100.0 nM 4.85 Inhibition of Dengue virus NS2B-NS3 protease expressed in Escherichia coli BL 21... 24083834
Unchecked Ki = 14500.0 nM 4.84 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 Huh-7 1
24083834 10.1021/jm400828u dengue virus type 2 1
24083834 10.1021/jm400828u ADMET 1
24083834 10.1021/jm400828u Prothrombin 1

Data from ChEMBL 36 via Core Engine