Compound Detail
CHEMBL3115253
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Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL3115253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAHABGBETCGAQD-WNJJXGMVSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
536.1
MW (Da)
4.87
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH-H CHEMBL615000 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1715.46 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 964.94 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 43958.56 | ng.hr.mL-1 | Mus musculus |
| AUC | 4503.07 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 700.0 | nM | Macaca mulatta |
| Cmax | 600.0 | nM | Canis lupus familiaris |
| Cmax | 18000.0 | nM | Mus musculus |
| Cmax | 1500.0 | nM | Rattus norvegicus |
| F | 34.0 | % | Macaca mulatta |
| F | 34.0 | % | Canis lupus familiaris |
| F | 34.0 | % | Mus musculus |
| F | 34.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH-H | IC50 | = | 1.3 | nM | 8.89 | Inhibition of inhibit anchorage-independent growth of human NIH-H cells in soft ... | 24462667 |
| Protein farnesyltransferase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [... | 24462667 |
| Cytochrome P450 3A4 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of CYP3A4 (unknown origin) | 24462667 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Mus musculus | 8 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Rhesus monkey | 3 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Canis familiaris | 3 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Rattus norvegicus | 3 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Cytochrome P450 3A4 | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | NIH-H | 1 |
| 24462667 | 10.1016/j.bmcl.2013.12.046 | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine