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Compound Detail

CHEMBL5996872

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Cc1c(NC(=O)/C=C/CN2CCCCC2)cccc1-c1ccc(C(N)=O)c2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5996872
Phase Preclinical
Structure Type MOL
InChI Key CZYQYHWZNJLRCR-RMKNXTFCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.22
ALogP
3
HBA
3
HBD
91.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O2
MW 416.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

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