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Compound Detail

CHEMBL5192683

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CN1Cc2nn(Cc3cccc(-c4cccc(S(C)(=O)=O)c4)c3)c(-c3ccccc3F)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192683
Phase Preclinical
Structure Type MOL
InChI Key NKCYOTLIAJAWGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.75
ALogP
5
HBA
0
HBD
55.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24FN3O2S
MW 461.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.89 129.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 129.3 nM 6.89 Inhibition of rabbit stomach K+ stimulated H(+)/K(+) ATPase activity incubated f... 35477061

Literature References

PubMed DOI Target Context # Activities
35477061 10.1016/j.bmc.2022.116765 Unchecked 1

Data from ChEMBL 36 via Core Engine