Compound Detail
CHEMBL4127995
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COCC1(C)N=C(c2ccc(-c3ccc4c(cnn4C)c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL4127995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUCVQCGWVPTXCT-COBFLCELSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.49
ALogP
6
HBA
0
HBD
80.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 6.31 | 6.31 | 490.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.95 | 5.95 | 1122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substr... | 29779975 |
| Fatty acid synthase | IC50 | = | 490.0 | nM | 6.31 | Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this ass... | - |
| Fatty acid synthase | IC50 | = | 490.0 | nM | 6.31 | Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN acti... | - |
| Unchecked | IC50 | = | 1122.0 | nM | 5.95 | 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