Compound Detail
CHEMBL425819
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CNC(=N)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL425819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGPYWDLNUPWWNN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
3.57
ALogP
5
HBA
6
HBD
129.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human IGF1R expressed in recombinant insect cells | 17398093 |
| Cytochrome P450 2C19 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP2C19 in microsomes | 17398093 |
| Cytochrome P450 3A4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP3A4 in microsomes | 17398093 |
| Cytochrome P450 1A2 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of CYP1A2 in microsomes | 17398093 |
| Cytochrome P450 2C9 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of CYP2C9 in microsomes | 17398093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 1A2 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 3A4 | 1 |
| 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 2C19 | 1 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine