Compound Detail
CHEMBL3957416
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CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3957416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEXCBQDTESMXHL-RMKNXTFCSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
4.40
ALogP
9
HBA
3
HBD
134.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.85 | 7.505 | 14.0 | 2 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 14.0 | nM | 7.85 | Irreversible inhibition of full length human ERBB1 autophosphorylation transfect... | 27491023 |
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 18.0 | nM | 7.75 | Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 69.0 | nM | 7.16 | Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121... | 27491023 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 174.0 | nM | 6.76 | Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125... | 27491023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Epidermal growth factor receptor | 3 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | ADMET | 2 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Tyrosine-protein kinase JAK3 | 1 |
Data from ChEMBL 36 via Core Engine