Compound Detail
CHEMBL4591391
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C=C(F)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
Basic Information
| ChEMBL ID | CHEMBL4591391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDJDUEDKKGDEPE-MRXNPFEDSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.95
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.28 | 7.7767 | 5.3 | 3 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 5.19 | 5.19 | 6480.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.17 | 4.17 | 67000.0 | 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 | = | 5.3 | nM | 8.28 | Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi... | 30655951 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.3 | nM | 8.28 | LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 170.0 | nM | 6.77 | Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse... | 30655951 |
| Epidermal growth factor receptor | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression ... | 30655951 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 6480.0 | nM | 5.19 | Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmi... | 30655951 |
| Unchecked | IC50 | = | 67000.0 | nM | 4.17 | 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