Compound Detail
CHEMBL248877
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Nc1ncnc2c1c(-c1ccc3nc(Cc4cccs4)[nH]c3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL248877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNIODIAGYLWZRY-WGSAOQKQSA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
4.42
ALogP
9
HBA
2
HBD
110.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.64 | 7.4967 | 23.0 | 3 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.44 | 6.44 | 361.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.42 | micromol.hr/L/mg/kg | Mus musculus |
| AUC | 0.039 | micromol.hr/L/mg/kg | Mus musculus |
| CL | 76.67 | mL.min-1.kg-1 | Mus musculus |
| F | 9.0 | % | Mus musculus |
| T1/2 | 0.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence ... | 17689078 |
| Insulin-like growth factor 1 receptor | IC50 | = | 25.0 | nM | 7.6 | Inhibition of IGF1R by time resolved fluorescence assay | 19217287 |
| Insulin-like growth factor 1 receptor | IC50 | = | 56.0 | nM | 7.25 | Inhibition IGF1R phosphorylation in human MiaPaCa2 cells | 17689078 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of ErbB2 by time resolved fluorescence assay | 19217287 |
| Epidermal growth factor receptor | IC50 | = | 361.0 | nM | 6.44 | Inhibition of EGFR L858R mutant by time resolved fluorescence assay | 19217287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17689078 | 10.1016/j.bmcl.2007.07.037 | Mus musculus | 5 |
| 17689078 | 10.1016/j.bmcl.2007.07.037 | Insulin-like growth factor 1 receptor | 2 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Insulin-like growth factor 1 receptor | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Epidermal growth factor receptor | 1 |
| 19217287 | 10.1016/j.bmcl.2009.01.086 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine