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Compound Detail

CHEMBL5916403

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COc1cccc(Oc2ccc(-c3nn(C4CCCN(C#N)C4)c(N)c3C(N)=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5916403
Phase Preclinical
Structure Type MOL
InChI Key SXYNQEMBWKYHNC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.15
ALogP
8
HBA
2
HBD
132.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O3
MW 432.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 2 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.36 9.36 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.44 nM 9.36 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 0.44 nM 9.36 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -

Data from ChEMBL 36 via Core Engine