Compound Detail
CHEMBL193161
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Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
Basic Information
| ChEMBL ID | CHEMBL193161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLPQEDLXFSQTGA-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
630.6
MW (Da)
4.76
ALogP
8
HBA
0
HBD
100.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase (PFT) CHEMBL2111381 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.55 | 6.775 | 28.2 | 2 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase (PFT) | IC50 | = | 28.0 | nM | 7.55 | Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparu... | 15916422 |
| Unchecked | IC50 | = | 28.18 | nM | 7.55 | Inhibition of Plasmodium falciparum PFT | 18329140 |
| Protein farnesyltransferase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransfer... | 15916422 |
| Protein farnesyltransferase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of protein farnesyltransferase | 17722901 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of rat PFT | 18329140 |
| Plasmodium falciparum | IC50 | = | 3019.95 | nM | 5.52 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 18329140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17722901 | 10.1021/jm0703340 | Unchecked | 3 |
| 17722901 | 10.1021/jm0703340 | Plasmodium falciparum | 2 |
| 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 |
| 15916422 | 10.1021/jm0491039 | Plasmodium falciparum | 1 |
| 17722901 | 10.1021/jm0703340 | Protein farnesyltransferase | 1 |
| 18329140 | 10.1016/j.ejmech.2008.01.025 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine