Compound Detail
CHEMBL1762712
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Basic Information
| ChEMBL ID | CHEMBL1762712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWXWLIRGVCGFJK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.05
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Breast carcinoma cell CHEMBL614026 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.17 | 5.17 | 6770.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 4.62 | 4.62 | 23930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Breast carcinoma cell | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against patient derived inflammatory breast cancer cell spheroids a... | 30831408 |
| HepG2 | IC50 | = | 6770.0 | nM | 5.17 | Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay | 21334116 |
| SMMC-7721 | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human SMMC7721 cells after 24 hrs by MTT assa... | 21334116 |
| MCF7 | IC50 | = | 13900.0 | nM | 4.86 | Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay | 21334116 |
| BGC-823 | IC50 | = | 20300.0 | nM | 4.69 | Antiproliferative activity against human BGC823 cells after 24 hrs by MTT assay | 21334116 |
| Heat shock protein HSP 90-alpha | IC50 | = | 23930.0 | nM | 4.62 | Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase prei... | 27527413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30831408 | 10.1016/j.ejmech.2019.02.047 | Breast carcinoma cell | 2 |
| 21334116 | 10.1016/j.ejmech.2011.01.051 | MCF7 | 1 |
| 21334116 | 10.1016/j.ejmech.2011.01.051 | BGC-823 | 1 |
| 21334116 | 10.1016/j.ejmech.2011.01.051 | SMMC-7721 | 1 |
| 21334116 | 10.1016/j.ejmech.2011.01.051 | HepG2 | 1 |
| 27527413 | 10.1016/j.bmc.2016.07.067 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine