Compound Detail
CHEMBL341586
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Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12
Basic Information
| ChEMBL ID | CHEMBL341586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKBOADWPZLOLCO-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.4
MW (Da)
4.63
ALogP
8
HBA
1
HBD
99.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 9.22 | 8.4933 | 0.6 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| NIH3T3 CHEMBL614822 | IC50 | 8.0 | 7.63 | 10.0 | 3 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 6.34 | 6.34 | 461.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... | 14643327 |
| Protein farnesyltransferase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... | 14643327 |
| Unchecked | IC50 | = | 3.5 | nM | 8.46 | Inhibition of FTase by SPA | 17316920 |
| NIH3T3 | IC50 | = | 10.0 | nM | 8.0 | T24H-ras-transformed NIH3T3 cell proliferation | 14643327 |
| NIH3T3 | IC50 | = | 12.0 | nM | 7.92 | T24H-ras-transformed NIH3T3 cell proliferation | 14643327 |
| Protein farnesyltransferase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of [3H]FPP incorporation into biotinylated laminB peptide by farnesyl... | 14643327 |
| NIH3T3 | IC50 | = | 108.0 | nM | 6.97 | T24H-ras-transformed NIH3T3 cell proliferation | 14643327 |
| Geranylgeranyl transferase type I | IC50 | = | 461.0 | nM | 6.34 | Inhibition of Geranylgeranylprotein transferase-I catalyzed incorporation of [3H... | 14643327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643327 | 10.1016/j.bmcl.2003.08.080 | NIH3T3 | 4 |
| 14643327 | 10.1016/j.bmcl.2003.08.080 | Protein farnesyltransferase | 3 |
| 14643327 | 10.1016/j.bmcl.2003.08.080 | Geranylgeranyl transferase type I | 3 |
| 14643327 | 10.1016/j.bmcl.2003.08.080 | Homo sapiens | 1 |
| 17316920 | 10.1016/j.ejmech.2006.12.007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine