Compound Detail
CHEMBL4744238
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Basic Information
| ChEMBL ID | CHEMBL4744238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEYTUKVKDCUEPZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.48
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Endoplasmin CHEMBL1075323 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 38.0 | nM | 7.42 | Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) af... | 27933959 |
| Endoplasmin | IC50 | = | 50.0 | nM | 7.3 | Displacement of FITC-geldanamycin from N-terminal GRP94 (unknown origin) after 3... | 27933959 |
| HCT-116 | IC50 | = | 1630.0 | nM | 5.79 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 27933959 |
| MCF7 | IC50 | = | 2140.0 | nM | 5.67 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 27933959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933959 | 10.1021/acs.jmedchem.6b00912 | Heat shock protein HSP 90-alpha | 1 |
| 27933959 | 10.1021/acs.jmedchem.6b00912 | HCT-116 | 1 |
| 27933959 | 10.1021/acs.jmedchem.6b00912 | MCF7 | 1 |
| 27933959 | 10.1021/acs.jmedchem.6b00912 | ADMET | 1 |
| 27933959 | 10.1021/acs.jmedchem.6b00912 | Endoplasmin | 1 |
| 27933959 | 10.1021/acs.jmedchem.6b00912 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine