Compound Detail
CHEMBL127617
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Cn1cncc1C(OCc1ccc(C#N)cc1/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL127617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUBHEKLVWNZHSF-WTDSWWLTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
5.55
ALogP
7
HBA
0
HBD
117.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
EC50 1 meas. best 8.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 8.65 | 8.65 | 2.2 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.61 | nM | 9.21 | In vitro inhibition of the human FTase-catalyzed incorporation of [3H]FPP into r... | 14552788 |
| NIH3T3 | EC50 | = | 2.24 | nM | 8.65 | In vitro reduction of farnesylation in NIH-3T3H-ras cell line. | 14552788 |
| Geranylgeranyl transferase type I | IC50 | = | 110.0 | nM | 6.96 | In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporat... | 14552788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14552788 | 10.1016/j.bmcl.2003.07.006 | Protein farnesyltransferase | 1 |
| 14552788 | 10.1016/j.bmcl.2003.07.006 | Geranylgeranyl transferase type I | 1 |
| 14552788 | 10.1016/j.bmcl.2003.07.006 | Protein farnesyl/geranylgeranyl transferase | 1 |
| 14552788 | 10.1016/j.bmcl.2003.07.006 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine