Compound Detail
CHEMBL1090363
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CN(C)CCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
Basic Information
| ChEMBL ID | CHEMBL1090363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPSXZEQQHPNTNX-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
6.55
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 19 CHEMBL6002 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Focal adhesion kinase 1 CHEMBL2695 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of EGFR L858R mutant by time resolved fluorescence assay | 20346655 |
| Insulin-like growth factor 1 receptor | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human recombinant IGF1R expressed in Sf21 cells by time resolved f... | 20346655 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of ErbB2 by time resolved fluorescence assay | 20346655 |
| Cyclin-dependent kinase 19 | Ki | = | 630.96 | nM | 6.2 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Focal adhesion kinase 1 | Ki | = | 1584.89 | nM | 5.8 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346655 | 10.1016/j.bmcl.2010.03.015 | Insulin-like growth factor 1 receptor | 1 |
| 20346655 | 10.1016/j.bmcl.2010.03.015 | Epidermal growth factor receptor | 1 |
| 20346655 | 10.1016/j.bmcl.2010.03.015 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine