Compound Detail
CHEMBL195976
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Basic Information
| ChEMBL ID | CHEMBL195976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGTWPXHBFMRQRP-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
170.1
MW (Da)
-1.16
ALogP
4
HBA
4
HBD
125.4
PSA (Ų)
0.14
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.64 | 5.64 | 2300.0 | 2 |
| Triosephosphate isomerase CHEMBL3930 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Triosephosphate isomerase CHEMBL4880 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Binding affinity against class II fructose-bisphosphate aldolase | 15911278 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Inhibition of class II FBA | 17088060 |
| Triosephosphate isomerase | Ki | = | 4500.0 | nM | 5.35 | Binding affinity against rabbit muscle triose-phosphate isomerase | 15911278 |
| Triosephosphate isomerase | Ki | = | 4500.0 | nM | 5.35 | Inhibition of triosephosphate isomerase | 17088060 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125960 | 10.1016/j.bmcl.2004.03.040 | Unchecked | 5 |
| 17088060 | 10.1016/j.bmcl.2006.10.030 | Unchecked | 3 |
| 15911278 | 10.1016/j.bmcl.2005.03.061 | Unchecked | 1 |
| 15911278 | 10.1016/j.bmcl.2005.03.061 | Triosephosphate isomerase | 1 |
| 17088060 | 10.1016/j.bmcl.2006.10.030 | Triosephosphate isomerase | 1 |
Data from ChEMBL 36 via Core Engine