Compound Detail
CHEMBL31828
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N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1Oc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL31828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRSNOOISIRFSDW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.0
MW (Da)
6.25
ALogP
6
HBA
0
HBD
74.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 7.32 | 6.66 | 48.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of FTase | 17049856 |
| Protein farnesyltransferase | IC50 | = | 48.0 | nM | 7.32 | Concentration required to displace 50% of a radiolabeled farnesyltransferase inh... | 11378366 |
| Protein farnesyltransferase | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition against human Farnesyltransferase catalyzed by incorporation... | 11378366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11378366 | 10.1016/s0960-894x(01)00240-2 | Protein farnesyltransferase | 2 |
| 11378366 | 10.1016/s0960-894x(01)00240-2 | Geranylgeranyl transferase type I | 2 |
| 17049856 | 10.1016/j.bmcl.2006.09.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine