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Compound Detail

CHEMBL5797813

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CC(=O)c1ccc(-c2ccc(C(N)=O)c3[nH]c(-c4ccc(C)cc4)cc23)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5797813
Phase Preclinical
Structure Type MOL
InChI Key JTKUYHLGMKSNDK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.17
ALogP
3
HBA
2
HBD
76.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O2S
MW 374.47
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) : The in-house BT... -

Data from ChEMBL 36 via Core Engine