Compound Detail
CHEMBL470249
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Basic Information
| ChEMBL ID | CHEMBL470249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHEBMTRMMJXPTM-QHCPKHFHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
5.83
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
EC50 1 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 4.67 | 4.67 | 21600.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against rat H4IIE cells after 24 hrs by MTT assay | 18302333 |
| MDA-MB-231 | EC50 | = | 21600.0 | nM | 4.67 | Cytotoxicity against human MDA-MB-231 cells | 28112509 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 26300.0 | nM | 4.58 | Inhibition of human recombinant PTP1B | 17125223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18302333 | 10.1021/np070417j | NON-PROTEIN TARGET | 1 |
| 17125223 | 10.1021/np0601861 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28112509 | 10.1021/acs.jnatprod.6b00839 | Mycobacterium tuberculosis | 1 |
| 28112509 | 10.1021/acs.jnatprod.6b00839 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine