Compound Detail
CHEMBL29980
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CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
Basic Information
| ChEMBL ID | CHEMBL29980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHFMJRWJSSLDJT-WJOKGBTCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.70
ALogP
6
HBA
0
HBD
89.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.04 | 9.04 | 0.9 | 2 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.92 | nM | 9.04 | In vitro inhibition of farnesyltransferase | 12657283 |
| Protein farnesyltransferase | IC50 | = | 0.92 | nM | 9.04 | In vitro inhibitory activity against farnesyl transferase | 12657282 |
| Geranylgeranyl transferase type I | IC50 | = | 1600.0 | nM | 5.8 | In vitro inhibition of geranylgeranyltransferase-1 | 12657283 |
| Geranylgeranyl transferase type I | IC50 | = | 1600.0 | nM | 5.8 | In vitro inhibitory activity against geranylgeranyltransferase-1 (type I) | 12657282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657283 | 10.1016/s0960-894x(03)00094-5 | Protein farnesyltransferase | 2 |
| 12657282 | 10.1016/s0960-894x(03)00095-7 | Protein farnesyltransferase | 2 |
| 12657283 | 10.1016/s0960-894x(03)00094-5 | Geranylgeranyl transferase type I | 1 |
| 12657282 | 10.1016/s0960-894x(03)00095-7 | Geranylgeranyl transferase type I | 1 |
| 12657282 | 10.1016/s0960-894x(03)00095-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine