Compound Detail
CHEMBL1782454
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Basic Information
| ChEMBL ID | CHEMBL1782454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGAJOUKZWYWMRK-SFQUDFHCSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.94
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9770.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.77 | 4.77 | 17020.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.69 | 4.65 | 20430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human SW480 cells after 48 hrs by MTT assay | - |
| NON-PROTEIN TARGET | IC50 | = | 9770.0 | nM | 5.01 | Antiproliferative activity against human DLD1 cells after 48 hrs by MTT assay | - |
| HT-29 | IC50 | = | 17020.0 | nM | 4.77 | Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay | - |
| No relevant target | IC50 | = | 20430.0 | nM | 4.69 | Antioxidant activity assessed as ABTS radical scavenging activity after 6 mins b... | - |
| No relevant target | IC50 | = | 24340.0 | nM | 4.61 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21496973 | 10.1016/j.ejmech.2011.03.047 | NCI-H460 | 5 |
| - | 10.1039/C5MD00163C | No relevant target | 2 |
| 21496973 | 10.1016/j.ejmech.2011.03.047 | MCF7 | 1 |
| 21496973 | 10.1016/j.ejmech.2011.03.047 | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C5MD00163C | SW480 | 1 |
| - | 10.1039/C5MD00163C | HT-29 | 1 |
| - | 10.1039/C5MD00163C | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C5MD00163C | HepG2 | 1 |
| - | 10.1039/C5MD00163C | ADMET | 1 |
Data from ChEMBL 36 via Core Engine