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Compound Detail

CHEMBL5850387

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C=CC(=O)N1CC[C@@H](c2ccc(C(N)=O)c3[nH]c(C)cc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5850387
Phase Preclinical
Structure Type MOL
InChI Key MBMHORPRCPVTMF-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
2.08
ALogP
2
HBA
2
HBD
79.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O2
MW 297.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.60

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