Compound Detail
CHEMBL593108
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FC(F)(F)c1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
Basic Information
| ChEMBL ID | CHEMBL593108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFQBDZIKMOOKIP-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
4.90
ALogP
8
HBA
0
HBD
90.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 10.52 | 10.37 | 0.0 | 2 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 10.52 | 9.892 | 0.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 7800.0 | ng.hr.mL-1 | Mus musculus |
| CL | - | - | Mus musculus |
| Cmax | 5113.08 | nM | Mus musculus |
| Cmax | 5113.08 | nM | Mus musculus |
| F | - | % | Mus musculus |
| t1/2 | - | - | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
| T1/2 | 1.4 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 0.03 | nM | 10.52 | Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as ... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 0.03 | nM | 10.52 | Inhibition of human SCD1 | 20801551 |
| Stearoyl-CoA desaturase | IC50 | = | 0.03 | nM | 10.52 | Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversio... | 20801551 |
| Stearoyl-CoA desaturase | IC50 | = | 0.06 | nM | 10.22 | Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate t... | 20006498 |
| Acyl-CoA desaturase 1 | IC50 | = | 0.06 | nM | 10.22 | Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14... | 20801551 |
| Stearoyl-CoA desaturase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of... | 20006498 |
| Stearoyl-CoA desaturase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in con... | 20801551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Mus musculus | 12 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Mus musculus | 5 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Stearoyl-CoA desaturase | 3 |
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Stearoyl-CoA desaturase | 2 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | No relevant target | 2 |
| 20006498 | 10.1016/j.bmcl.2009.11.043 | Acyl-CoA desaturase 1 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine