Compound Detail
CHEMBL4559065
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NC(=O)c1c(-c2ccc(Oc3ccc(F)cc3F)cc2)nn([C@@H]2CCCN(C(=O)/C=C/C(F)F)C2)c1N
Basic Information
| ChEMBL ID | CHEMBL4559065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSNRPWDSUMXQLE-ZNFPLGDCSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
4.29
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.39 | 8.165 | 0.4 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.56 | 6.56 | 274.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.23 | 5.23 | 5840.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.41 | nM | 9.39 | Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 115.0 | nM | 6.94 | Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... | 30655951 |
| Epidermal growth factor receptor | IC50 | = | 274.0 | nM | 6.56 | Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression ... | 30655951 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 5840.0 | nM | 5.23 | Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmi... | 30655951 |
| Unchecked | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human THLE cells | 30655951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Tyrosine-protein kinase BTK | 4 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Epidermal growth factor receptor | 2 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Unchecked | 1 |
| 30655951 | 10.1021/acsmedchemlett.8b00461 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine