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Compound Detail

CHEMBL5829936

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C=CC(=O)N1CCC[C@H](c2ncc(C(N)=O)c3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5829936
Phase Preclinical
Structure Type MOL
InChI Key VCIGPKLZPVTASR-JTQLQIEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
1.55
ALogP
3
HBA
2
HBD
92.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O2
MW 298.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.49

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