Compound Detail
CHEMBL1667935
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C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
Basic Information
| ChEMBL ID | CHEMBL1667935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCJMHNYQTKWNRD-NDQYQSCMSA-N |
3
Targets
5
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.36
ALogP
7
HBA
2
HBD
102.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
EC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.77 | 7.77 | 17.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.89 | 6.89 | 130.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 62415.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 20500.0 | nM | Mus musculus |
| Cmax | 11300.0 | nM | Rattus norvegicus |
| F | 162.0 | % | Mus musculus |
| F | 64.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay | 21251824 |
| Insulin-like growth factor 1 receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cel... | 24900240 |
| Insulin receptor | IC50 | = | 76.0 | nM | 7.12 | Inhibition of auto-phosphorylation of human IR expressed in human HepG2 cells af... | 24900240 |
| NON-PROTEIN TARGET | EC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human GEO cells expressing IR assessed as int... | 24900240 |
| NON-PROTEIN TARGET | EC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human GEO cells expressing IGF-1R assessed as... | 24900240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900240 | 10.1021/ml100178g | Rattus norvegicus | 6 |
| 24900240 | 10.1021/ml100178g | ADMET | 6 |
| 24900240 | 10.1021/ml100178g | Mus musculus | 4 |
| 24900240 | 10.1021/ml100178g | Insulin-like growth factor 1 receptor | 3 |
| 24900240 | 10.1021/ml100178g | Insulin receptor | 3 |
| 24900240 | 10.1021/ml100178g | NON-PROTEIN TARGET | 2 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Insulin-like growth factor 1 receptor | 1 |
| 24900240 | 10.1021/ml100178g | RAC-alpha serine/threonine-protein kinase | 1 |
| 24900240 | 10.1021/ml100178g | Cytochrome P450 3A4 | 1 |
| 24900240 | 10.1021/ml100178g | Cytochrome P450 1A2 | 1 |
| 24900240 | 10.1021/ml100178g | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine