Compound Detail
CHEMBL3646801
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O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3646801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQTPWCUIYUOEMG-INIZCTEOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.77
ALogP
5
HBA
1
HBD
84.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 8.11 | 8.055 | 7.7 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.77 | 4.77 | 16980.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 7.7 | nM | 8.11 | Affinity Biochemical interaction: (enzymatic assay detecting released Coenzyme A... | - |
| Fatty acid synthase | IC50 | = | 10.0 | nM | 8.0 | Biological Assay: Assay #1:Inhibition of FAS activity can be measured based on t... | - |
| SARS-CoV-2 | IC50 | = | 16980.0 | nM | 4.77 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 16980.0 | nM | 4.77 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 6 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 2 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 2 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 2 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 2 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 2 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 2 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 2 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 2 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 2 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL5723035 | Fatty acid synthase | 1 |
Data from ChEMBL 36 via Core Engine