Compound Detail
CHEMBL345778
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Basic Information
| ChEMBL ID | CHEMBL345778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEDOAKSPIIOKFU-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.18
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Ki 2 meas. best 4.73
EC50 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | EC50 | 7.65 | 7.65 | 22.4 | 1 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.43 | 7.43 | 37.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.73 | 4.73 | 18800.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.45 | 4.45 | 35400.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.32 | 4.32 | 47400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | EC50 | = | 22.4 | nM | 7.65 | Antioxidant activity assessed as DPPH radical scavenging activity by spectrophot... | 29089261 |
| Acetylcholinesterase | IC50 | = | 37.3 | nM | 7.43 | Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spec... | 29089261 |
| Adenosine receptor A1 | Ki | = | 18800.0 | nM | 4.73 | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... | 8576921 |
| Adenosine receptor A2a | Ki | = | 35400.0 | nM | 4.45 | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 ... | 8576921 |
| No relevant target | IC50 | = | 47400.0 | nM | 4.32 | Anti-glycosylation activity using BSA assessed as inhibition of AGE formation me... | 29089261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29089261 | 10.1016/j.bmc.2017.09.012 | No relevant target | 2 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A1 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A2a | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A3 | 1 |
| 469554 | 10.1021/np50001a002 | L1210 | 1 |
| 27061673 | 10.1016/j.bmc.2016.03.064 | Glutaminyl-peptide cyclotransferase | 1 |
| 29089261 | 10.1016/j.bmc.2017.09.012 | Acetylcholinesterase | 1 |
| 33026809 | 10.1021/acs.jnatprod.0c00516 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine