Compound Detail
CHEMBL349329
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CC1(C)OCC(Cc2ccc3cc2CN2CCN(CC2=O)Cc2cncn2Cc2ccc(C#N)c(c2)O3)O1
Basic Information
| ChEMBL ID | CHEMBL349329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABMQIHFTAMGDJE-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.45
ALogP
8
HBA
0
HBD
92.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.0
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.3 | 9.185 | 0.5 | 2 |
| PSN1 CHEMBL614241 | EC50 | 8.0 | 6.66 | 10.0 | 3 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human Farnesyltransferase -catalyzed incorporation of [3H]FPP into... | 14741259 |
| Protein farnesyltransferase | IC50 | = | 0.86 | nM | 9.07 | Displacement of radiolabeled FTI from Farnesyltransferase in cultured Ha-ras tra... | 14741259 |
| PSN1 | EC50 | = | 10.0 | nM | 8.0 | Effective dose required for half-maximal inhibition of farnesylated protein (HDJ... | 14741259 |
| Geranylgeranyl transferase type I | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP ... | 14741259 |
| PSN1 | EC50 | = | 690.0 | nM | 6.16 | Effective dose required for half-maximal inhibition of geranylgeranylated protei... | 14741259 |
| PSN1 | EC50 | = | 1515.0 | nM | 5.82 | Effective dose required for half-maximal inhibition of prenylation in PSN-1 cell... | 14741259 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14741259 | 10.1016/j.bmcl.2003.11.051 | PSN1 | 4 |
| 14741259 | 10.1016/j.bmcl.2003.11.051 | Protein farnesyltransferase | 2 |
| 14741259 | 10.1016/j.bmcl.2003.11.051 | Geranylgeranyl transferase type I | 2 |
| 14741259 | 10.1016/j.bmcl.2003.11.051 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine