Compound Detail
CHEMBL312121
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Basic Information
| ChEMBL ID | CHEMBL312121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLIPALBHLJKSHD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
4.30
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.26 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 10.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human farnesyltransferase in PSN-1 cells. | 12036349 |
| Protein farnesyltransferase | IC50 | = | 39.0 | nM | 7.41 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Geranylgeranyl transferase type I | IC50 | = | 2200.0 | nM | 5.66 | Inhibitory activity against geranylgeranyl transferase | 12036349 |
| Cytochrome P450 3A4 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human Cytochrome P450 3A4 by macrocycles | 12036349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036349 | 10.1021/jm010531d | Canis familiaris | 3 |
| 12036349 | 10.1021/jm010531d | Protein farnesyltransferase | 2 |
| 12036349 | 10.1021/jm010531d | Cytochrome P450 3A4 | 2 |
| 12036349 | 10.1021/jm010531d | Geranylgeranyl transferase type I | 1 |
| 12036349 | 10.1021/jm010531d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine