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Compound Detail

CHEMBL5275119

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C=CC(=O)N1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5275119
Phase Preclinical
Structure Type MOL
InChI Key INIFQDJYYWVCDK-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.72
ALogP
6
HBA
2
HBD
93.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O2
MW 401.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.5 nM 9.3 Irreversible inhibition of BTK (unknown origin) 34479103

Literature References

PubMed DOI Target Context # Activities
34479103 10.1016/j.bmc.2021.116358 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine