Compound Detail
CHEMBL4437721
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NC(=O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)nn([C@@H]2CCCN(C(=O)/C=C/CO)C2)c1N
Basic Information
| ChEMBL ID | CHEMBL4437721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYXJXFBKVKQMBJ-ROVVAWJSSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
3.39
ALogP
7
HBA
3
HBD
136.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.00529 | - | Rattus norvegicus |
| Fu | 0.113 | - | Rattus norvegicus |
| Fu | 0.0219 | - | Rattus norvegicus |
| Fu | 0.013 | - | Rattus norvegicus |
| Fu | 0.0115 | - | Rattus norvegicus |
| Fu | 0.0154 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.3 | nM | 8.64 | Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... | - |
| Epidermal growth factor receptor | IC50 | = | 2200.0 | nM | 5.66 | Human EGFR LanthaScreen Selectivity Assay: TR-FRET LanthaScreen assays were perf... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31732255 | 10.1016/j.ejmech.2019.111813 | ADMET | 18 |
Data from ChEMBL 36 via Core Engine