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Compound Detail

CHEMBL5187334

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CC#CC(=O)N1CCCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187334
Phase Preclinical
Structure Type MOL
InChI Key ZOTMJRUPFXOSKE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.29
ALogP
6
HBA
2
HBD
103.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O3
MW 458.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.81 6.81 153.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 153.3 nM 6.81 Inhibition of BTK (unknown origin) measured by ADP-Glo assay 35939993

Literature References

PubMed DOI Target Context # Activities
35939993 10.1016/j.ejmech.2022.114611 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine