Compound Detail
CHEMBL192894
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Basic Information
| ChEMBL ID | CHEMBL192894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSBFARPNIZUMHA-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
3.47
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.36
EC50 1 meas.
Kd 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 6.04 | 6.04 | 901.8 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| ATP-dependent molecular chaperone HSC82 CHEMBL4199 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
| Cell cycle histidine kinase CckA CHEMBL4295627 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 901.8 | nM | 6.04 | Recombinant Hsp90 [His-Tev-huHsp90-alpha (9-236)] was immobilized on a Biacore C... | - |
| Heat shock protein HSP 90-alpha | IC50 | = | 4400.0 | nM | 5.36 | Inhibitory concentration against activity of Hsp90 was determined by fluorescenc... | 15974572 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of HSP90 | 20206418 |
| ATP-dependent molecular chaperone HSC82 | IC50 | = | 36900.0 | nM | 4.43 | Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerev... | 15974572 |
| Cell cycle histidine kinase CckA | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase Cck... | 29110989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885741 | Heat shock protein HSP 90-alpha | 3 |
| - | 10.6019/CHEMBL5096127 | Schistosoma mansoni | 2 |
| 19807106 | 10.1021/jm900964r | Peroxisome proliferator-activated receptor gamma | 2 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Cell cycle histidine kinase CckA | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Virulence sensor histidine kinase PhoQ | 2 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Histidine protein kinase DivJ | 2 |
| 37688544 | 10.1021/acs.jmedchem.3c01197 | Unchecked | 1 |
| 15974572 | 10.1021/jm050355z | Heat shock protein HSP 90-alpha | 1 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Caulobacter vibrioides | 1 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Bacillus subtilis | 1 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Escherichia coli | 1 |
| 29110989 | 10.1016/j.bmcl.2017.10.036 | Erythrocyte | 1 |
| 25383915 | 10.1021/jm5010144 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 20206418 | 10.1016/j.ejmech.2010.01.016 | Unchecked | 1 |
| 15974572 | 10.1021/jm050355z | HCT-116 | 1 |
| 15974572 | 10.1021/jm050355z | ATP-dependent molecular chaperone HSC82 | 1 |
Data from ChEMBL 36 via Core Engine