Compound Detail
CHEMBL201986
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Basic Information
| ChEMBL ID | CHEMBL201986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPZSQSSOBHCYOZ-LCYFTJDESA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
3.09
ALogP
3
HBA
1
HBD
72.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.49
EC50 1 meas. best 4.12
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 6.49 | 6.49 | 325.2 | 1 |
| Alpha-synuclein CHEMBL6152 | Ki | 6.46 | 6.46 | 347.2 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | Ki | 6.44 | 6.44 | 362.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.12 | 4.12 | 76200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 325.2 | nM | 6.49 | Displacement of Thio-T from amyloid beta (1 to 42) (unknown origin) expressed in... | 26177091 |
| Alpha-synuclein | Ki | = | 347.2 | nM | 6.46 | Displacement of Thio-T from recombinant alpha-synuclein (unknown origin) express... | 26177091 |
| Microtubule-associated protein tau | Ki | = | 362.5 | nM | 6.44 | Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Esch... | 26177091 |
| Unchecked | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of Mycobacterium tuberculosis chorismate mutase assessed as reduction... | 28202315 |
| Unchecked | EC50 | = | 76200.0 | nM | 4.12 | PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26428872 | 10.1016/j.bmcl.2015.09.048 | Mus musculus | 4 |
| 16203145 | 10.1016/j.bmcl.2005.08.068 | DNA gyrase | 1 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Amyloid-beta precursor protein | 1 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Alpha-synuclein | 1 |
| 26177091 | 10.1021/acs.jmedchem.5b00571 | Microtubule-associated protein tau | 1 |
| 28202315 | 10.1016/j.bmc.2017.02.001 | Mycobacterium tuberculosis | 1 |
| 28202315 | 10.1016/j.bmc.2017.02.001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine