Compound Detail
CHEMBL78742
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Basic Information
| ChEMBL ID | CHEMBL78742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIFGPLIJBYKXOG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.36
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 9.06 | 8.095 | 0.9 | 2 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.72 | 7.745 | 1.9 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 0.78 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.87 | nM | 9.06 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Protein farnesyltransferase | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human farnesyltransferase in PSN-1 cells. | 12036349 |
| Protein farnesyltransferase | IC50 | = | 74.0 | nM | 7.13 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Protein farnesyltransferase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of human farnesyltransferase in PSN-1 cells. | 12036349 |
| Cytochrome P450 3A4 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of dog Cytochrome P450 3A by macrocycles | 12036349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036349 | 10.1021/jm010531d | Protein farnesyltransferase | 4 |
| 12036349 | 10.1021/jm010531d | Canis familiaris | 3 |
| 12036349 | 10.1021/jm010531d | Geranylgeranyl transferase type I | 2 |
| 12036349 | 10.1021/jm010531d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 12036349 | 10.1021/jm010531d | Cytochrome P450 3A4 | 2 |
Data from ChEMBL 36 via Core Engine