Compound Detail
CHEMBL3986103
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CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3986103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCPAAPUDKSPSJT-DHZHZOJOSA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
5.16
ALogP
8
HBA
3
HBD
125.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.68 | 7.445 | 21.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 2.317 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 3.0 | nM | 8.52 | Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 21.0 | nM | 7.68 | Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121... | 27491023 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 45.0 | nM | 7.35 | Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 61.0 | nM | 7.21 | Irreversible inhibition of full length human ERBB1 autophosphorylation transfect... | 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