Compound Detail
CHEMBL5985220
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C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)c3)ncc2C)c1
Basic Information
| ChEMBL ID | CHEMBL5985220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBOPEFHTOFMNSD-IAWMPOBQSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
961.2
MW (Da)
5.24
ALogP
14
HBA
8
HBD
244.3
PSA (Ų)
0.02
QED
4
Ro5 Violations
34
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.26 | 6.9267 | 55.0 | 3 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.26 | 6.9267 | 55.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 55.0 | nM | 7.26 | Omnia Assay: ITK: This example describes continuous-read kinase assays to measur... | - |
| Epidermal growth factor receptor | IC50 | = | 55.0 | nM | 7.26 | Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 55.0 | nM | 7.26 | Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... | - |
| Epidermal growth factor receptor | IC50 | = | 55.0 | nM | 7.26 | Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 550.0 | nM | 6.26 | Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... | - |
| Epidermal growth factor receptor | IC50 | = | 550.0 | nM | 6.26 | Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... | - |
Data from ChEMBL 36 via Core Engine