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

CHEMBL4453926

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
N=C(N)NCCCOC(=O)c1ccc(NC(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453926
Phase Preclinical
Structure Type MOL
InChI Key GPOYOBOURQLEKM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
0.02
ALogP
4
HBA
6
HBD
150.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N6O2
MW 278.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypsin
CHEMBL2095204
 IC50 5.01 5.01 9840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypsin IC50 = 9840.0 nM 5.01 Inhibition of trypsin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate pr... 31103899

Literature References

PubMed DOI Target Context # Activities
31103899 10.1016/j.ejmech.2019.05.025 Genome polyprotein 2
31103899 10.1016/j.ejmech.2019.05.025 Trypsin 2
31103899 10.1016/j.ejmech.2019.05.025 No relevant target 2
31103899 10.1016/j.ejmech.2019.05.025 Prothrombin 1

Data from ChEMBL 36 via Core Engine