Compound Detail
CHEMBL1256531
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Basic Information
| ChEMBL ID | CHEMBL1256531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLEFYDUXMWKPSH-SOFGYWHQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
2.70
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
EC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosinase CHEMBL3318 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.22 | 6070.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | EC50 | 4.46 | 4.46 | 34500.0 | 1 |
| BT-20 CHEMBL613870 | IC50 | 4.28 | 4.28 | 52920.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 4.16 | 4.16 | 68620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosinase | IC50 | = | 29.0 | nM | 7.54 | Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 20 mins by... | 26754613 |
| NON-PROTEIN TARGET | IC50 | = | 6070.0 | nM | 5.22 | Antioxidant activity against superoxide dismutase like activity after 15 mins by... | 20729081 |
| Neuronal acetylcholine receptor subunit alpha-7 | EC50 | = | 34500.0 | nM | 4.46 | Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte... | 25232969 |
| BT-20 | IC50 | = | 52920.0 | nM | 4.28 | Cytotoxicity against human estrogen receptor-deficient BT20 cells after 24 hrs b... | 20729081 |
| BXPC-3 | IC50 | = | 68620.0 | nM | 4.16 | Cytotoxicity against human BxPC3 cells expressing COX2 after 24 hrs by MTT assay | 20729081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25232969 | 10.1016/j.ejmech.2014.09.039 | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 26754613 | 10.1016/j.bmcl.2015.12.092 | Tyrosinase | 2 |
| 20729081 | 10.1016/j.bmcl.2010.07.128 | NON-PROTEIN TARGET | 1 |
| 20729081 | 10.1016/j.bmcl.2010.07.128 | BXPC-3 | 1 |
| 20729081 | 10.1016/j.bmcl.2010.07.128 | BT-20 | 1 |
| 20729081 | 10.1016/j.bmcl.2010.07.128 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine