Compound Detail
CHEMBL4213552
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Basic Information
| ChEMBL ID | CHEMBL4213552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCIJPLXZCMLLQZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
4.59
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
EC50 1 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3199 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 7.64 | 7.64 | 22.8 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.38 | 4.38 | 42100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6.77 | nM | 8.17 | Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spec... | 29089261 |
| No relevant target | EC50 | = | 22.75 | nM | 7.64 | Antioxidant activity assessed as DPPH radical scavenging activity by spectrophot... | 29089261 |
| No relevant target | IC50 | = | 42100.0 | nM | 4.38 | 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 |
| 29089261 | 10.1016/j.bmc.2017.09.012 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine