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Compound Detail

CHEMBL4112625

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C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)cc3)nn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112625
Phase Preclinical
Structure Type MOL
InChI Key GJOMMDPXVSZLQK-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
3.83
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN5O2
MW 421.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.19 9.19 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.64 nM 9.19 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -

Data from ChEMBL 36 via Core Engine