Compound Detail
CHEMBL605412
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O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(cccc4C(F)(F)F)O3)CC2)nn1
Basic Information
| ChEMBL ID | CHEMBL605412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLOLMYNNISZAOR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.72
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 9.35 | 8.935 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6815.7 | nM | Mus musculus |
| F | 67.0 | % | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Vd | 1.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 0.28 | nM | 9.55 | Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as ... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 0.45 | nM | 9.35 | Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate t... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of... | 20006498 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Mus musculus | 10 |
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Stearoyl-CoA desaturase | 2 |
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine