Compound Detail
CHEMBL2207756
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Basic Information
| ChEMBL ID | CHEMBL2207756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYUCENOZTGVBAU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2220213 |
| Active Moiety | CHEMBL2220213 |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
331.5
MW (Da)
5.01
ALogP
1
HBA
0
HBD
6.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
EC50 1 meas. best 5.08
Kd 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | Kd | 5.08 | 5.08 | 8310.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.08 | 5.08 | 8310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Microtubule-associated protein tau | IC50 | = | 5.1 | nM | 8.29 | Displacement of thiazine red R from human Tau aggregate expressed in Escherichia... | 23127889 |
| Unchecked | IC50 | = | 5.1 | nM | 8.29 | Binding affinity to tau protein (unknown origin) | 35759679 |
| HepG2 | EC50 | = | 8310.0 | nM | 5.08 | Cytotoxicity against human HepG2 cells after 24 hrs | 23127889 |
| Amyloid-beta precursor protein | Kd | = | 8310.0 | nM | 5.08 | Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils | 35759679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Microtubule-associated protein tau | 6 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Danio rerio | 1 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Amyloid-beta precursor protein | 1 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | Unchecked | 1 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | HepG2 | 1 |
| 23127889 | 10.1016/j.bmcl.2012.09.109 | No relevant target | 1 |
| 35759679 | 10.1021/acs.jmedchem.1c01619 | Amyloid-beta precursor protein | 1 |
| 35759679 | 10.1021/acs.jmedchem.1c01619 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine