Compound Detail
CHEMBL525369
(1R,5R)-30-OXO-19-OXA-2,6,10,12-TETRAAZAHEXACYCLO[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]TRIACONTA-8,10,14(29),15,17,20(28),21,23(27)-OCTAENE-17-CARBONITRILE (STRUCTURAL MIX) Enter ChEMBL ID:
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N#Cc1ccc2cc1Oc1ccc3c(c1)[C@@H](CCC3)N1CC[C@@H](NCc3cncn3C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL525369 |
| Name | (1R,5R)-30-OXO-19-OXA-2,6,10,12-TETRAAZAHEXACYCLO[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]TRIACONTA-8,10,14(29),15,17,20(28),21,23(27)-OCTAENE-17-CARBONITRILE (STRUCTURAL MIX) |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWNBOOIWICWEPL-DNQXCXABSA-N |
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
6
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 5 meas. best 10.7
EC50 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein farnesyltransferase CHEMBL2094108 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Protein farnesyltransferase CHEMBL2095197 | IC50 | 10.27 | 10.27 | 0.1 | 1 |
| Protein farnesyltransferase CHEMBL2094108 | EC50 | 9.74 | 9.67 | 0.2 | 2 |
| Geranylgeranyl transferase type I CHEMBL2095164 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 0.48 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein farnesyltransferase | IC50 | = | 0.02 | nM | 10.7 | Inhibition of human recombinant FTase using [3H]farnesyldiphosphate | 25530833 |
| Protein farnesyltransferase | IC50 | = | 0.054 | nM | 10.27 | Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for... | 12036349 |
| Protein farnesyltransferase | EC50 | = | 0.18 | nM | 9.74 | Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay | 12036349 |
| Protein farnesyltransferase | EC50 | = | 0.25 | nM | 9.6 | Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ... | 12036349 |
| Geranylgeranyl transferase type I | IC50 | = | 390.0 | nM | 6.41 | Inhibitory activity against geranylgeranyl transferase | 12036349 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human ERG channel | 19534531 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036349 | 10.1021/jm010531d | Protein farnesyltransferase | 4 |
| 12036349 | 10.1021/jm010531d | Canis familiaris | 3 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 12036349 | 10.1021/jm010531d | Geranylgeranyl transferase type I | 1 |
| 12036349 | 10.1021/jm010531d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25530833 | 10.1039/c2md20299a | Protein farnesyltransferase | 1 |
Data from ChEMBL 36 via Core Engine