Compound Detail
CHEMBL194447
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Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
Basic Information
| ChEMBL ID | CHEMBL194447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGKUJNMJJNAMPQ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
1.56
ALogP
9
HBA
1
HBD
129.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase (PFT) CHEMBL2111381 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.92 | 8.87 | 1.2 | 2 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 17.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase (PFT) | IC50 | = | 1.2 | nM | 8.92 | Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparu... | 15916422 |
| Unchecked | IC50 | = | 1.202 | nM | 8.92 | Inhibition of Plasmodium falciparum PFT | 18329140 |
| Protein farnesyltransferase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransfer... | 15916422 |
| Unchecked | IC50 | = | 1.514 | nM | 8.82 | Inhibition of rat PFT | 18329140 |
| Plasmodium falciparum | IC50 | = | 5.012 | nM | 8.3 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 18329140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916422 | 10.1021/jm0491039 | Plasmodium falciparum | 5 |
| 18329140 | 10.1016/j.ejmech.2008.01.025 | Unchecked | 2 |
| 15916422 | 10.1021/jm0491039 | Protein farnesyltransferase (PFT) | 1 |
| 15916422 | 10.1021/jm0491039 | Protein farnesyltransferase | 1 |
| 18198825 | 10.1021/jm7013138 | Liver | 1 |
| 18329140 | 10.1016/j.ejmech.2008.01.025 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine