Compound Detail
CHEMBL465417
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N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCO3)N1CC[C@H](NCc3cncn3C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL465417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBKQMZCTGOCMFK-FCHUYYIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.12
ALogP
7
HBA
1
HBD
92.4
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 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Protein farnesyltransferase | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human farnesyltransferase in PSN-1 cells. | 12036349 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9099.99 | nM | 5.04 | Inhibition of human ERG channel | 19534531 |
| Geranylgeranyl transferase type I | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity against geranylgeranyl transferase | 12036349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036349 | 10.1021/jm010531d | Protein farnesyltransferase | 2 |
| 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