Compound Detail
CHEMBL526521
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N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@H](NCc3cncn3C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL526521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWNBOOIWICWEPL-BJKOFHAPSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.68
ALogP
6
HBA
1
HBD
83.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.68
EC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 8.52 | 8.44 | 3.0 | 2 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.21 | nM | 9.68 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Protein farnesyltransferase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human farnesyltransferase in PSN-1 cells. | 12036349 |
| Protein farnesyltransferase | EC50 | = | 3.0 | nM | 8.52 | Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay | 12036349 |
| Protein farnesyltransferase | EC50 | = | 4.4 | nM | 8.36 | Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... | 12036349 |
| Geranylgeranyl transferase type I | IC50 | = | 2200.0 | nM | 5.66 | Inhibitory activity against geranylgeranyl transferase | 12036349 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11999.99 | nM | 4.92 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036349 | 10.1021/jm010531d | Protein farnesyltransferase | 4 |
| 12036349 | 10.1021/jm010531d | Geranylgeranyl transferase type I | 1 |
| 12036349 | 10.1021/jm010531d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine