Compound Detail
CHEMBL1204876
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C[C@H](Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2)NC[C@H](O)c1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1204876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEDJMKTVUPSHFW-ABAIWWIYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
421.8
MW (Da)
2.23
ALogP
6
HBA
4
HBD
125.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor CHEMBL2331074 | EC50 | 5.94 | 5.94 | 1150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor | EC50 | = | 1150.0 | nM | 5.94 | Agonist activity at human adrenergic receptor expressed in CHO cells | 28231521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 28231521 | 10.1016/j.ejmech.2017.02.031 | Adrenergic receptor | 2 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine