Compound Detail
CHEMBL231306
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Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
Basic Information
| ChEMBL ID | CHEMBL231306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WASNZPFVELUKFM-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
4.21
ALogP
6
HBA
4
HBD
111.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 6.75 | 6.67 | 180.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19819.99 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 26.0 | nM | 7.58 | Concentration required to inhibit cytochrome P450 isozyme CYP2C19 in vitro by 50... | 16134929 |
| Insulin-like growth factor 1 receptor | IC50 | = | 180.0 | nM | 6.75 | In vitro inhibitory concentration against IGF-1R kinase | 16134929 |
| Insulin-like growth factor 1 receptor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of IGF1R | 17187980 |
| Insulin-like growth factor 1 receptor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human IGF1R expressed in recombinant insect cells | 17398093 |
| Insulin-like growth factor 1 receptor | IC50 | = | 370.0 | nM | 6.43 | Inhibition of IGF1R expressed in Sal cells | 17187980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16134929 | 10.1021/jm050392q | Cytochrome P450 3A4 | 2 |
| 17187980 | 10.1016/j.bmcl.2006.11.041 | Insulin-like growth factor 1 receptor | 2 |
| 17398093 | 10.1016/j.bmcl.2007.03.048 | Insulin-like growth factor 1 receptor | 2 |
| 16134929 | 10.1021/jm050392q | Insulin-like growth factor 1 receptor | 1 |
| 16134929 | 10.1021/jm050392q | Cytochrome P450 1A2 | 1 |
| 16134929 | 10.1021/jm050392q | Cytochrome P450 2C9 | 1 |
| 16134929 | 10.1021/jm050392q | Cytochrome P450 2C19 | 1 |
| 16134929 | 10.1021/jm050392q | Cytochrome P450 2D6 | 1 |
| 17187980 | 10.1016/j.bmcl.2006.11.041 | Mus musculus | 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