Compound Detail
CHEMBL88580
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL88580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJXQPZWIHJMPQQ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
95.1
MW (Da)
0.06
ALogP
3
HBA
1
HBD
51.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.72
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of protease activity of recombinant full length Clostridium botulinum... | 28043798 |
| Heat shock protein HSP 90-alpha | Kd | = | 19000.0 | nM | 4.72 | Binding affinity to human HSP90alpha assessed as 2D1H-15N chemical shift perturb... | 21875802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| 10893304 | 10.1021/jm000017s | No relevant target | 1 |
| 10893304 | 10.1021/jm000017s | DNA gyrase | 1 |
| 15481978 | 10.1021/jm049533z | Tyrosine-protein kinase TEC | 1 |
| 15481978 | 10.1021/jm049533z | No relevant target | 1 |
| 21875802 | 10.1016/j.bmcl.2011.08.001 | Heat shock protein HSP 90-alpha | 1 |
| 25466178 | 10.1016/j.bmcl.2014.11.004 | Nucleic Acid | 1 |
| 28043798 | 10.1016/j.bmcl.2016.11.019 | Botulinum neurotoxin type A | 1 |
| 30343193 | 10.1016/j.ejmech.2018.10.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine