Compound Detail
CHEMBL3950966
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CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3950966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACNYXAIBELJFSP-JLHYYAGUSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
6.78
ALogP
8
HBA
2
HBD
97.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.15 | 7.985 | 7.0 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.09 | 5.09 | 8150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4667 | hr | Rattus norvegicus |
| T1/2 | 0.2333 | hr | Homo sapiens |
| T1/2 | 0.5833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-4 | IC50 | = | 6.0 | nM | 8.22 | Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Irreversible inhibition of full length human ERBB1 autophosphorylation transfect... | 27491023 |
| Epidermal growth factor receptor | IC50 | = | 15.0 | nM | 7.82 | Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121... | 27491023 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 30.0 | nM | 7.52 | Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125... | 27491023 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 8150.0 | nM | 5.09 | Irreversible inhibition of human recombinant GST-tagged JAK3 expressed in baculo... | 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 | 3 |
| 27491023 | 10.1021/acs.jmedchem.6b00883 | Unchecked | 3 |
| 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