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Compound Detail

CHEMBL5201075

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Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CN(C)C2)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201075
Phase Preclinical
Structure Type MOL
InChI Key OJRPUEUIXPDQKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.13
ALogP
8
HBA
1
HBD
82.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N8O
MW 460.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 5.14 5.14 7300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 7300.0 nM 5.14 Inhibition of BTK (unknown origin) 35041943

Literature References

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

Data from ChEMBL 36 via Core Engine