Compound Detail
CHEMBL41951
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Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL41951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIBOWPSGINTRQG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
4.85
ALogP
8
HBA
0
HBD
106.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.74
EC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Geranylgeranyl transferase type-1 subunit beta CHEMBL4135 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2800.0 | ng.hr.mL-1 | Canis lupus familiaris |
| Cmax | 535.59 | nM | Canis lupus familiaris |
| F | 56.0 | % | Cercopithecidae |
| F | 90.0 | % | Canis lupus familiaris |
| T1/2 | 7.6 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.18 | nM | 9.74 | Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... | 12699757 |
| NIH3T3 | EC50 | = | 1.2 | nM | 8.92 | Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line | 12699757 |
| Geranylgeranyl transferase type-1 subunit beta | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... | 12699757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699757 | 10.1016/s0960-894x(03)00195-1 | Canis familiaris | 5 |
| 12699757 | 10.1016/s0960-894x(03)00195-1 | Protein farnesyltransferase | 1 |
| 12699757 | 10.1016/s0960-894x(03)00195-1 | Geranylgeranyl transferase type-1 subunit beta | 1 |
| 12699757 | 10.1016/s0960-894x(03)00195-1 | NIH3T3 | 1 |
| 12699757 | 10.1016/s0960-894x(03)00195-1 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine