Compound Detail
CHEMBL4129242
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O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4129242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEWTUBNSHKJRBP-CLOONOSVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.25
ALogP
5
HBA
0
HBD
75.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substr... | 29779975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29779975 | 10.1016/j.bmcl.2018.05.014 | Fatty acid synthase | 1 |
Data from ChEMBL 36 via Core Engine