Compound Detail
CHEMBL392237
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CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL392237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMDYZZOYCZPGES-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
3.81
ALogP
9
HBA
0
HBD
124.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.15 | 9.0 | 0.7 | 2 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2827.13 | ng.hr.mL-1 | Mus musculus |
| AUC | 20444.74 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | - | - | Rattus norvegicus |
| Cmax | 5400.0 | nM | Mus musculus |
| Cmax | 8400.0 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 0.085 | hr | Mus musculus |
| T1/2 | 0.4333 | hr | Mus musculus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 1.033 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of Plasmodium falciparum protein farnesyltransferase by SPA method | 17606674 |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Plasmodium falciparum protein farnesyltransferase by scintillation... | 17722901 |
| Protein farnesyltransferase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of protein farnesyltransferase | 17722901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606674 | 10.1128/aac.00246-07 | Rattus norvegicus | 7 |
| 17722901 | 10.1021/jm0703340 | Unchecked | 4 |
| 17606674 | 10.1128/aac.00246-07 | Mus musculus | 4 |
| 17606674 | 10.1128/aac.00246-07 | Plasmodium falciparum | 3 |
| 17722901 | 10.1021/jm0703340 | Plasmodium falciparum | 2 |
| 17722901 | 10.1021/jm0703340 | Protein farnesyltransferase | 1 |
| 17606674 | 10.1128/aac.00246-07 | Caco-2 | 1 |
| 17606674 | 10.1128/aac.00246-07 | ADMET | 1 |
| 17606674 | 10.1128/aac.00246-07 | Liver microsomes | 1 |
| 17606674 | 10.1128/aac.00246-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine