Compound Detail
CHEMBL555689
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Basic Information
| ChEMBL ID | CHEMBL555689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMDNERFCUCYCGM-UHFFFAOYSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
0.59
ALogP
8
HBA
0
HBD
82.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
EC50 2 meas. best 6.39
Kd 1 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.51 | 6.51 | 308.0 | 1 |
| SK-N-SH CHEMBL614924 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Heat shock factor protein 1 CHEMBL5869 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 308.0 | nM | 6.51 | Binding affinity to His6-tagged TPR2A (unknown origin) assessed as reduction in ... | 31663736 |
| SK-N-SH | EC50 | = | 410.0 | nM | 6.39 | Cytoprotection against rotenone stress-induced toxicity in human SK-N-SH cells a... | 19502057 |
| BT-474 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 28851503 |
| Dual specificity protein phosphatase 6 | IC50 | = | 1980.0 | nM | 5.7 | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... | - |
| Heat shock protein HSP90 | IC50 | = | 5000.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... | - |
| Heat shock factor protein 1 | EC50 | = | 5100.0 | nM | 5.29 | Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa ... | 19502057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19502057 | 10.1016/j.bmcl.2009.05.073 | SK-N-SH | 3 |
| 19502057 | 10.1016/j.bmcl.2009.05.073 | SH-SY5Y | 3 |
| 19502057 | 10.1016/j.bmcl.2009.05.073 | Heat shock factor protein 1 | 2 |
| 19502057 | 10.1016/j.bmcl.2009.05.073 | HeLa | 1 |
| 31663736 | 10.1021/acs.jmedchem.9b00940 | Unchecked | 1 |
| 28851503 | 10.1016/j.ejmech.2017.08.009 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine