Compound Detail
CHEMBL4127768
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Cn1ncc2cc(-c3ccc(C4=NC(C)(c5ccccc5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4127768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJTQIMFAFSZXSH-LWMFVPLKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
5.00
ALogP
5
HBA
0
HBD
70.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 6.8 | 6.7933 | 160.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.38 | 6.38 | 417.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substr... | 29779975 |
| Fatty acid synthase | IC50 | = | 162.0 | nM | 6.79 | Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this ass... | - |
| Fatty acid synthase | IC50 | = | 162.0 | nM | 6.79 | Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN acti... | - |
| Unchecked | IC50 | = | 417.0 | nM | 6.38 | Fatty Acid Synthase Keto-reductase Domain (FASN KR) Inhibition: 10 μL assay buff... | - |
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