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Compound Detail

CHEMBL3787293

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C=CC(=O)Nc1cccc(-n2c(=O)n(CCOC)c3cnc(Nc4ccc(OC)nc4)nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787293
Phase Preclinical
Structure Type MOL
InChI Key YFGVERKFVKNOIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
2.50
ALogP
10
HBA
2
HBD
125.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N7O4
MW 461.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.58 6.58 265.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 265.0 nM 6.58 Inhibition of BTK (unknown origin) 26976214

Literature References

PubMed DOI Target Context # Activities
26976214 10.1016/j.bmcl.2016.03.011 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine