Compound Detail
CHEMBL254186
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Basic Information
| ChEMBL ID | CHEMBL254186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQMGXHNRKZYDEK-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
2.87
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.98
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.98 | 6.2467 | 104.0 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.76 | 5.76 | 1741.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 104.0 | nM | 6.98 | Inhibition of pyruvate carboxylase in human HCCLM3 cells measured upto 24 hrs by... | 34931827 |
| Unchecked | IC50 | = | 204.0 | nM | 6.69 | Inhibition of pyruvate carboxylase in human HCCLM3 cell lysate measured upto 24 ... | 34931827 |
| HepG2 | IC50 | = | 1741.0 | nM | 5.76 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 34931827 |
| Unchecked | IC50 | = | 8540.0 | nM | 5.07 | Antiproliferative activity against human HCCLM3 cells assessed as inhibition of ... | 34931827 |
| No relevant target | EC50 | = | 10000.0 | nM | 5.0 | Antioxidant activity assessed as DPPH radical scavenging activity | 29280630 |
| No relevant target | IC50 | = | 21400.0 | nM | 4.67 | Antioxidant activity assessed as DPPH radical scavenging activity | 29280630 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27310249 | 10.1021/acs.jnatprod.6b00252 | NON-PROTEIN TARGET | 6 |
| 27310249 | 10.1021/acs.jnatprod.6b00252 | Molecular identity unknown | 5 |
| 34931827 | 10.1021/acs.jmedchem.1c01605 | Unchecked | 3 |
| 29280630 | 10.1021/acs.jnatprod.7b00619 | No relevant target | 2 |
| 18052323 | 10.1021/np070423f | Hepatocyte | 1 |
| 18052323 | 10.1021/np070423f | NON-PROTEIN TARGET | 1 |
| 27310249 | 10.1021/acs.jnatprod.6b00252 | Colletotrichum truncatum | 1 |
| 34931827 | 10.1021/acs.jmedchem.1c01605 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine