Compound Detail
CHEMBL1078891
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Cc1cc(N2CCN(CCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
Basic Information
| ChEMBL ID | CHEMBL1078891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAKBVBOEYCRZJE-HSZRJFAPSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
4.12
ALogP
6
HBA
4
HBD
100.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.5 | 7.25 | 32.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.1 | 5.88 | 800.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9293.03 | ng.hr.mL-1 | 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 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus ... | 20153189 |
| Insulin-like growth factor 1 receptor | IC50 | = | 100.0 | nM | 7.0 | Inhibition of IGF1R | 20399649 |
| Cytochrome P450 3A4 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay | 20153189 |
| Cytochrome P450 3A4 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CYP3A4 assessed as dealkylation of 7-benzyloxy-4-trifluoromethylco... | 20399649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Insulin-like growth factor 1 receptor | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Cytochrome P450 3A4 | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Insulin-like growth factor 1 receptor | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Unchecked | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Cytochrome P450 3A4 | 1 |
| 20399649 | 10.1016/j.bmcl.2010.03.057 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine