Compound Detail
CHEMBL62539
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Basic Information
| ChEMBL ID | CHEMBL62539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMKMOPXRLXYBLI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
198.2
MW (Da)
2.06
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HaCaT CHEMBL614392 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 3850.0 | nM | 5.42 | Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... | 22845014 |
| NON-PROTEIN TARGET | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against rat H4IIE cells by XTT assay | 10425117 |
| K562 | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human K562 cells measured after 48 hrs by MTT... | 30003778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20591678 | 10.1016/j.bmc.2010.05.062 | K562 | 6 |
| 22845014 | 10.1021/jm3009597 | HaCaT | 5 |
| 2558164 | 10.1021/np50065a012 | Raji | 4 |
| 2558164 | 10.1021/np50065a012 | Unchecked | 4 |
| 20591678 | 10.1016/j.bmc.2010.05.062 | MCF7 | 3 |
| 20591678 | 10.1016/j.bmc.2010.05.062 | NCI-H460 | 3 |
| 20591678 | 10.1016/j.bmc.2010.05.062 | SF-268 | 3 |
| 10425117 | 10.1021/np9900019 | Saccharomyces cerevisiae | 2 |
| - | 10.1016/S0960-894X(97)00354-5 | Mus musculus | 1 |
| 10425117 | 10.1021/np9900019 | NON-PROTEIN TARGET | 1 |
| 20591678 | 10.1016/j.bmc.2010.05.062 | Detroit 551 | 1 |
| 22845014 | 10.1021/jm3009597 | NQO1 protein | 1 |
| 22845014 | 10.1021/jm3009597 | NADPH--cytochrome P450 reductase | 1 |
| 30003778 | 10.1021/acs.jnatprod.8b00247 | MDA-MB-231 | 1 |
| 30003778 | 10.1021/acs.jnatprod.8b00247 | K562 | 1 |
Data from ChEMBL 36 via Core Engine