Compound Detail
CHEMBL4114703
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CC(C)/C=C(\C#N)C(=O)N[C@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4114703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWODFMKTYXDDTQ-AUUUKSDWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.62
ALogP
8
HBA
2
HBD
131.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.54 | 8.53 | 2.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.9 | nM | 8.54 | Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by... | 35302767 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.0 | nM | 8.52 | Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, H... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35302767 | 10.1021/acs.jmedchem.1c01170 | Tyrosine-protein kinase BTK | 3 |
Data from ChEMBL 36 via Core Engine