Compound Detail
CHEMBL131108
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Cn1cncc1C(OCc1c(-c2cccc(Cl)c2Cl)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL131108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMLGTGOKSLHKRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
5.14
ALogP
7
HBA
0
HBD
96.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 38.0 | % | Canis lupus familiaris |
| F | - | % | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 6.1 | nM | 8.21 | In vitro inhibitory activity against farnesyltransferase (FT) | 14592494 |
| Geranylgeranyl transferase type I | IC50 | = | 2500.0 | nM | 5.6 | In vitro inhibitory activity against Geranylgeranyl transferase type I | 14592494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Protein farnesyltransferase | 2 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Geranylgeranyl transferase type I | 1 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | Canis familiaris | 1 |
| 14592494 | 10.1016/j.bmcl.2003.08.058 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine