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Compound Detail

CHEMBL4567825

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CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccc(C)cc23)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567825
Phase Preclinical
Structure Type MOL
InChI Key BQJJRGRORCURGQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
3.90
ALogP
5
HBA
1
HBD
63.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClN3O2S
MW 387.89
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kallikrein-7
CHEMBL2443
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kallikrein-7 IC50 = 1900.0 nM 5.72 Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged K... 30522951

Literature References

PubMed DOI Target Context # Activities
30522951 10.1016/j.bmcl.2018.11.011 Kallikrein-7 3

Data from ChEMBL 36 via Core Engine