Compound Detail
CHEMBL1325297
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CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1325297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSRLGULMGJGKGI-BTJKTKAUSA-N |
| Parent Compound | CHEMBL190044 |
| Active Moiety | CHEMBL190044 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
3.74
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.02
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.0833 | 142.4 | 3 |
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 5.02 | 5.005 | 9499.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 4.19 | 4.19 | 65074.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 142.4 | nM | 6.85 | PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... | - |
| Unchecked | IC50 | = | 1615.0 | nM | 5.79 | PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... | - |
| Unchecked | IC50 | = | 2451.4 | nM | 5.61 | PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... | - |
| Opioid receptors; mu & delta | EC50 | = | 9499.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Opioid receptors; mu & delta | EC50 | = | 10167.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Delta-type opioid receptor | EC50 | = | 65074.0 | nM | 4.19 | PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513141 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513141 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513141 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513141 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513141 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine