Compound Detail
CHEMBL1451327
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Basic Information
| ChEMBL ID | CHEMBL1451327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQWLDLUPWBSYNB-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.02
ALogP
5
HBA
2
HBD
74.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.18
EC50 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 5.18 | 5.18 | 6620.8 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.96 | 4.955 | 10970.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.49 | 24084.0 | 2 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 4.45 | 4.45 | 35211.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 6620.8 | nM | 5.18 | PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... | - |
| Unchecked | EC50 | = | 10970.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... | - |
| Unchecked | EC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... | - |
| Unchecked | IC50 | = | 24084.0 | nM | 4.62 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 35211.0 | nM | 4.45 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Unchecked | IC50 | = | 43710.0 | nM | 4.36 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
Data from ChEMBL 36 via Core Engine