Compound Detail
CHEMBL594071
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FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nc(Cc5cccnc5)n[nH]4)nn3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL594071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIGGFDISUSMMKN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.63
ALogP
7
HBA
1
HBD
92.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 9.0 | 8.7 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 0.13 | nM | 9.89 | Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as ... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate t... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 4.0 | nM | 8.4 | 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 | Stearoyl-CoA desaturase | 2 |
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine