Compound Detail
CHEMBL609865
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Basic Information
| ChEMBL ID | CHEMBL609865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMCTULLKJXDQBT-GDNBJRDFSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
3.61
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human K562 cells assessed as reduction in cell viability by... | 30739824 |
| MDA-MB-231 | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 30739824 |
| HT-29 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability b... | 30739824 |
| HepG2 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... | 30739824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19853459 | 10.1016/j.bmc.2009.10.002 | Radical scavenging activity | 4 |
| 19853459 | 10.1016/j.bmc.2009.10.002 | NON-PROTEIN TARGET | 3 |
| 19853459 | 10.1016/j.bmc.2009.10.002 | Unchecked | 1 |
| 19853459 | 10.1016/j.bmc.2009.10.002 | No relevant target | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Histone deacetylase | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | MCF7 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | HepG2 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 25455492 | 10.1016/j.bmcl.2014.10.019 | Retinoic acid receptor beta | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | K562 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | MDA-MB-231 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | HT-29 | 1 |
| 30739824 | 10.1016/j.ejmech.2019.01.078 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine