Compound Detail
CHEMBL231662
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Cn1cncc1CN1CC(N(CC2CCN(C(=O)OC(C)(C)C)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL231662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQLPAFFYSWNCAX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
3.96
ALogP
9
HBA
0
HBD
124.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7166.26 | ng.hr.mL-1 | Mus musculus |
| AUC | 18233.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 585.6 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 6300.0 | nM | Rattus norvegicus |
| F | 124.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | hr | Mus musculus |
| T1/2 | 0.1667 | hr | Rattus norvegicus |
| T1/2 | 2.517 | hr | Rattus norvegicus |
| T1/2 | 0.9167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of Plasmodium falciparum protein farnesyltransferase by SPA method | 17606674 |
| Protein farnesyltransferase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of protein farnesyltransferase | 17722901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606674 | 10.1128/aac.00246-07 | Rattus norvegicus | 6 |
| 17722901 | 10.1021/jm0703340 | Unchecked | 3 |
| 17722901 | 10.1021/jm0703340 | Plasmodium falciparum | 2 |
| 17606674 | 10.1128/aac.00246-07 | Mus musculus | 2 |
| 17606674 | 10.1128/aac.00246-07 | 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 | Liver microsomes | 1 |
| 17606674 | 10.1128/aac.00246-07 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine