Compound Detail
CHEMBL398057
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Cn1cncc1CN1CC(N(CC2CCN(C(=O)Nc3ccc(Br)cc3)CC2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL398057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIIZGTJVDCINAR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
703.7
MW (Da)
5.02
ALogP
8
HBA
1
HBD
127.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | - | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.8 | nM | 9.1 | Inhibition of Plasmodium falciparum protein farnesyltransferase by SPA method | 17606674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17722901 | 10.1021/jm0703340 | Unchecked | 3 |
| 17606674 | 10.1128/aac.00246-07 | Rattus norvegicus | 3 |
| 17722901 | 10.1021/jm0703340 | Plasmodium falciparum | 2 |
| 17606674 | 10.1128/aac.00246-07 | Caco-2 | 1 |
| 17606674 | 10.1128/aac.00246-07 | Unchecked | 1 |
| 17606674 | 10.1128/aac.00246-07 | Plasmodium falciparum | 1 |
| 17606674 | 10.1128/aac.00246-07 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine