Compound Detail
CHEMBL4796130
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CCN1CCN(CC#CC(=O)Nc2ccc3nccc(Oc4ccc(C(=O)Nc5ccccn5)cc4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4796130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQTAXOFEPGOWGH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
4.25
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
EC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed... | 32527559 |
| Unchecked | EC50 | = | 18.0 | nM | 7.75 | Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ... | 32527559 |
| Epidermal growth factor receptor | IC50 | = | 55.0 | nM | 7.26 | Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluore... | 32527559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32527559 | 10.1016/j.bmcl.2020.127261 | Unchecked | 2 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | Epidermal growth factor receptor | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | Tyrosine-protein kinase BTK | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | No relevant target | 1 |
| 32527559 | 10.1016/j.bmcl.2020.127261 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine