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Compound Detail

CHEMBL4203947

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C#Cc1[nH]c2ccccc2c1CC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203947
Phase Preclinical
Structure Type MOL
InChI Key DOLZDZVEAOSBPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.68
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O3
MW 426.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-6
CHEMBL4448
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-6 IC50 = 150.0 nM 6.82 Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escher... 30212625

Literature References

PubMed DOI Target Context # Activities
30212625 10.1021/acs.jmedchem.8b01106 Kallikrein-6 1
30212625 10.1021/acs.jmedchem.8b01106 Trypsin 1

Data from ChEMBL 36 via Core Engine