Compound Detail
CHEMBL1667948
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Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL1667948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBWFGEZHUGGSNJ-YHBQERECSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
7.12
ALogP
7
HBA
3
HBD
126.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 158168.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 28000.0 | nM | Mus musculus |
| F | 50.0 | % | 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 | = | 6.0 | nM | 8.22 | Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay | 21251824 |
| Cytochrome P450 2C9 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of CYP2C9 | 21251824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Mus musculus | 7 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | ADMET | 3 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | No relevant target | 2 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Insulin-like growth factor 1 receptor | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | NON-PROTEIN TARGET | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Cytochrome P450 3A4 | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Cytochrome P450 1A2 | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Cytochrome P450 2C9 | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Cytochrome P450 2C19 | 1 |
| 21251824 | 10.1016/j.bmcl.2010.12.094 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine