Compound Detail
CHEMBL4215470
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C=CC(=O)NC1(C(=O)NC2Cn3c(c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2=C)CC1
Basic Information
| ChEMBL ID | CHEMBL4215470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTOCSGMQOIRZGA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.82
ALogP
7
HBA
3
HBD
124.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.62 | 7.62 | 23.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 23.8 | nM | 7.62 | Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after ... | 29715023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29715023 | 10.1021/acs.jmedchem.8b00441 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine