Compound Detail
CHEMBL5903044
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C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cn4)cc3)c(C(N)=O)c2N)C1
Basic Information
| ChEMBL ID | CHEMBL5903044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUKIICLWCIXIIL-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
466.9
MW (Da)
3.42
ALogP
7
HBA
2
HBD
129.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.53 | 7.53 | 29.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.3 | nM | 8.89 | LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... | - |
| Epidermal growth factor receptor | IC50 | = | 29.7 | nM | 7.53 | TR-FRET LanthaScreen Assay: EGFR: TR-FRET LanthaScreen assays were performed by ... | - |
Data from ChEMBL 36 via Core Engine