Compound Detail
CHEMBL187809
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CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
Basic Information
| ChEMBL ID | CHEMBL187809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMKLSRFMQGRZMC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
4.70
ALogP
7
HBA
0
HBD
112.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.68
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Protein farnesyltransferase CHEMBL2096912 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 2.1 | nM | 8.68 | Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesylt... | 15380198 |
| Protein farnesyltransferase | EC50 | = | 100.0 | nM | 7.0 | Reduced farnesylation in H-Ras NIH3T3 cells | 15380198 |
| Geranylgeranyl transferase type I | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of [3H]GGPP incorporation into C-terminus of K-Ras by human Geranylge... | 15380198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15380198 | 10.1016/j.bmcl.2004.07.083 | Protein farnesyltransferase | 2 |
| 15380198 | 10.1016/j.bmcl.2004.07.083 | Geranylgeranyl transferase type I | 1 |
| 15380198 | 10.1016/j.bmcl.2004.07.083 | Protein farnesyl/geranylgeranyl transferase | 1 |
| 15380198 | 10.1016/j.bmcl.2004.07.083 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine