Compound Detail
CHEMBL1530097
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Basic Information
| ChEMBL ID | CHEMBL1530097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWVUZMQFOHDXGV-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
2.76
ALogP
5
HBA
1
HBD
58.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.63
EC50 3 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164 | IC50 | 5.63 | 5.63 | 2363.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 5.31 | 5.31 | 4862.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.86 | 4.86 | 13760.0 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 4.85 | 4.85 | 14125.4 | 1 |
| MES-SA CHEMBL614343 | IC50 | 4.63 | 4.63 | 23442.3 | 1 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 4.13 | 4.13 | 74780.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 88560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 2363.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 4862.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 13760.0 | nM | 4.86 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| MES-SA/Dx5 | IC50 | = | 14125.38 | nM | 4.85 | Cytotoxicity against multidrug resistance human MES-SA/Dx5 cells assessed as cel... | 35613553 |
| MES-SA | IC50 | = | 23442.29 | nM | 4.63 | Cytotoxicity against human MES-SA cells assessed as cell growth inhibition incub... | 35613553 |
| Heat shock factor protein 1 | EC50 | = | 74780.0 | nM | 4.13 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... | - |
| Unchecked | IC50 | = | 88560.0 | nM | 4.05 | PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | Unchecked | 1 |
| 35613553 | 10.1021/acs.jmedchem.2c00076 | MES-SA/Dx5 | 1 |
Data from ChEMBL 36 via Core Engine