Compound Detail
CHEMBL450336
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CN1CCCC[C@@](CC2CC2)(c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL450336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUQVGNQCLMEBOL-XZWHSSHBSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.99
ALogP
6
HBA
1
HBD
97.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.82
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
| Protein farnesyl/geranylgeranyl transferase CHEMBL2096991 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.3 | nM | 9.52 | Concentration required to inhibit recombinant human farnesyltransferase (FTase) ... | 12825937 |
| Protein farnesyltransferase | EC50 | = | 1.5 | nM | 8.82 | Inhibition of hDJ2 protein farnesylation | 12825937 |
| Geranylgeranyl transferase type I | IC50 | = | 2.1 | nM | 8.68 | Concentration required to inhibit recombinant human geranylgeranyl transferase t... | 12825937 |
| Geranylgeranyl transferase type I | EC50 | = | 87.0 | nM | 7.06 | Inhibition of Rap1a protein geranylgeranylation in human PSN1 cells | 12825937 |
| Protein farnesyl/geranylgeranyl transferase | EC50 | = | 220.0 | nM | 6.66 | Inhibition of K-Ras processing, farnesylation and/or geranylgeranylation in huma... | 12825937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825937 | 10.1021/jm020587n | Protein farnesyltransferase | 2 |
| 12825937 | 10.1021/jm020587n | Geranylgeranyl transferase type I | 2 |
| 12825937 | 10.1021/jm020587n | Protein farnesyl/geranylgeranyl transferase | 1 |
Data from ChEMBL 36 via Core Engine