Compound Detail
CHEMBL232104
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COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL232104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRIVIXLMMUIBJY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
2.79
ALogP
9
HBA
0
HBD
124.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.26 | 0.5 | 3 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2076.03 | ng.hr.mL-1 | Mus musculus |
| AUC | 6132.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 300.61 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 4200.0 | nM | Mus musculus |
| Cmax | 4500.0 | nM | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| T1/2 | 0.06333 | hr | Mus musculus |
| T1/2 | 0.09667 | hr | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
| T1/2 | 0.2333 | hr | Rattus norvegicus |
| T1/2 | 0.6833 | hr | Rattus norvegicus |
| T1/2 | 0.2833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of Plasmodium falciparum PFT | 18198825 |
| Unchecked | IC50 | = | 0.58 | nM | 9.24 | Inhibition of Plasmodium falciparum protein farnesyltransferase by scintillation... | 17722901 |
| Unchecked | IC50 | = | 0.58 | nM | 9.24 | Inhibition of Plasmodium falciparum protein farnesyltransferase by SPA method | 17606674 |
| Protein farnesyltransferase | IC50 | = | 3.2 | nM | 8.49 | Inhibition of protein farnesyltransferase | 17722901 |
Literature References
Data from ChEMBL 36 via Core Engine