Compound Detail
CHEMBL440964
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COc1ccc(-c2cc(C)c3nc(-c4c(N[C@H](CO)Cc5ccccc5)cc[nH]c4=O)[nH]c3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL440964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIEZHHIBUVJWBU-QFIPXVFZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.92
ALogP
5
HBA
4
HBD
103.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CYP2C19 in microsomes | 17398093 |
| Insulin-like growth factor 1 receptor | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human IGF1R expressed in recombinant insect cells | 17398093 |
| Cytochrome P450 3A4 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of CYP3A4 in microsomes | 17398093 |
| Cytochrome P450 2C9 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C9 in microsomes | 17398093 |
| Cytochrome P450 1A2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP1A2 in microsomes | 17398093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Insulin-like growth factor 1 receptor | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 1A2 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2C19 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 3A4 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2C9 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine