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Compound Detail

CHEMBL4210322

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Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C(C)C)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210322
Phase Preclinical
Structure Type MOL
InChI Key YRCYWTBUTUFWJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.82
ALogP
5
HBA
2
HBD
89.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3
MW 444.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-6
CHEMBL4448
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-6 IC50 = 13000.0 nM 4.89 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