Compound Detail
CHEMBL43455
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Basic Information
| ChEMBL ID | CHEMBL43455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQZYKSKGVSDVOW-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
5.15
ALogP
6
HBA
0
HBD
83.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.21
EC50 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095178 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 9.12 | 9.12 | 0.8 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 6.45 | 6.45 | 354.8 | 1 |
| Geranylgeranyl transferase type-1 subunit beta CHEMBL4135 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1730.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 16.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 35.0 | % | Canis lupus familiaris |
| F | 2.3 | % | Cercopithecidae |
| F | 35.0 | % | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.62 | nM | 9.21 | Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... | 12699757 |
| Protein farnesyltransferase | EC50 | = | 0.75 | nM | 9.12 | Effective concentration required for inhibition of farnesylation of Ras protein ... | 14736242 |
| NIH3T3 | EC50 | = | 1.2 | nM | 8.92 | Concentration needed to reduce 50% of farnesylation in NIH3T3 H-ras cell line | 12699757 |
| Protein farnesyltransferase | IC50 | = | 354.81 | nM | 6.45 | Inhibition of FTase | 16455255 |
| Geranylgeranyl transferase type-1 subunit beta | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed... | 12699757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736242 | 10.1021/jm030434f | Canis familiaris | 4 |
| 14736242 | 10.1021/jm030434f | Protein farnesyltransferase | 2 |
| 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 | Canis familiaris | 1 |
| 12699757 | 10.1016/s0960-894x(03)00195-1 | ADMET | 1 |
| 14736242 | 10.1021/jm030434f | Geranylgeranyl transferase type I | 1 |
| 16455255 | 10.1016/j.bmcl.2006.01.019 | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine