Compound Detail
CHEMBL229789
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Basic Information
| ChEMBL ID | CHEMBL229789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPCMTBOAYZALFY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
4.62
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.39 | 5.39 | 4080.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 4080.0 | nM | 5.39 | Inhibition of human aromatase | 17511439 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of human recombinant PTP1B assessed as p-nitorphenol production after... | 21571537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17511439 | 10.1021/jm070109i | Aromatase | 1 |
| 18603336 | 10.1016/j.ejmech.2008.05.032 | NON-PROTEIN TARGET | 1 |
| 18603336 | 10.1016/j.ejmech.2008.05.032 | Radical scavenging activity | 1 |
| 18603336 | 10.1016/j.ejmech.2008.05.032 | MCF7 | 1 |
| 21571537 | 10.1016/j.bmc.2011.04.037 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine