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Compound Detail

CHEMBL5206619

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C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(C3CCOC3)CC2=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206619
Phase Preclinical
Structure Type MOL
InChI Key QWKWZBVMDZBSKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
1.74
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30FN5O4
MW 483.54
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.57 6.57 268.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 81.0 mL.min-1.kg-1 Homo sapiens
CL 308.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 268.0 nM 6.57 Inhibition of BTK (unknown origin) 35041943

Literature References

PubMed DOI Target Context # Activities
35041943 10.1016/j.bmcl.2022.128549 Tyrosine-protein kinase BTK 2
35041943 10.1016/j.bmcl.2022.128549 ADMET 2
35041943 10.1016/j.bmcl.2022.128549 Unchecked 1

Data from ChEMBL 36 via Core Engine