Compound Detail
CHEMBL2338661
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Basic Information
| ChEMBL ID | CHEMBL2338661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJCKPHTYGRPUNK-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
268.2
MW (Da)
1.69
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.5 | 5.5 | 3150.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.35 | 5.35 | 4490.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.3 | 5.3 | 4990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2680.0 | nM | 5.57 | Anticancer activity against human MCF-7 cells assessed as cell growth inhibition... | 34124677 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 2790.0 | nM | 5.55 | Inhibition of bovine xanthine oxidase using xanthine as substrate measured for 6... | 24556143 |
| B16-F10 | IC50 | = | 2900.0 | nM | 5.54 | Anticancer activity against mouse B16-F10 cells assessed as cell growth inhibiti... | 34124677 |
| HepG2 | IC50 | = | 3150.0 | nM | 5.5 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 34124677 |
| HEK293 | IC50 | = | 4490.0 | nM | 5.35 | Cytotoxicity against human HEK293 cells assessed as cell growth inhibition measu... | 34124677 |
| MDA-MB-231 | IC50 | = | 4990.0 | nM | 5.3 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 34124677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24556143 | 10.1016/j.ejmech.2014.01.058 | Xanthine dehydrogenase/oxidase | 4 |
| 26471089 | 10.1016/j.bmcl.2015.10.004 | Tyrosinase | 2 |
| 23380475 | 10.1016/j.bmc.2013.01.015 | Acetylcholinesterase | 1 |
| 26471089 | 10.1016/j.bmcl.2015.10.004 | Mus musculus | 1 |
| 34124677 | 10.1039/d0md00315h | MDA-MB-231 | 1 |
| 34124677 | 10.1039/d0md00315h | MCF7 | 1 |
| 34124677 | 10.1039/d0md00315h | HepG2 | 1 |
| 34124677 | 10.1039/d0md00315h | B16-F10 | 1 |
| 34124677 | 10.1039/d0md00315h | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine