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Compound Detail

CHEMBL5208167

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COc1cccc(Cn2nc3c(c2-c2ccccc2F)CN(C)C3)c1

Basic Information

ChEMBL ID CHEMBL5208167
Phase Preclinical
Structure Type MOL
InChI Key URRXANPSCGIJQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.69
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN3O
MW 337.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 290.0 nM 6.54 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