Compound Detail
CHEMBL1094165
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COCCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL1094165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQNVJOYCOQUVLD-XMMPIXPASA-N |
3
Targets
3
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
537.1
MW (Da)
3.79
ALogP
7
HBA
4
HBD
109.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1075098 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5961.37 | ng.hr.mL-1 | Mus musculus |
| CL | 25.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 27.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 26.0 | % | Mus musculus |
| F | 26.0 | % | Rattus norvegicus |
| Fu | 0.02 | - | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
| T1/2 | 1.9 | hr | 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 | = | 16.0 | nM | 7.8 | Inhibition of IGF1R | 20399649 |
| Insulin-like growth factor 1 receptor | Ki | = | 28.0 | nM | 7.55 | Inhibition of rat IGF1R | 20399649 |
| Cytochrome P450 3A4 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylco... | 20399649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Mus musculus | 5 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Rattus norvegicus | 4 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Insulin-like growth factor 1 receptor | 3 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Unchecked | 2 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Cytochrome P450 3A4 | 2 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Plasma | 2 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | No relevant target | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | COLO 205 | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | ADMET | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine