Compound Detail
CHEMBL4452643
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Basic Information
| ChEMBL ID | CHEMBL4452643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCRBRZWMQVMPIY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.46
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 30830783 |
| BGC-823 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human BGC823 cells assessed as reduction in c... | 30830783 |
| Heat shock protein HSP 90-alpha | IC50 | = | 22400.0 | nM | 4.65 | 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 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | A549 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | BGC-823 | 1 |
| 27527413 | 10.1016/j.bmc.2016.07.067 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine