Compound Detail
CHEMBL2391729
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Basic Information
| ChEMBL ID | CHEMBL2391729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IANYMHOTRFEPAM-KBXRYBNXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
3.42
ALogP
6
HBA
2
HBD
87.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.63 | 4.63 | 23500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.18 | 4.18 | 66600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 23357628 |
| HepG2 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 23357628 |
| Radical scavenging activity | IC50 | = | 18600.0 | nM | 4.73 | Antioxidant activity assessed as DPPH free radical scavenging activity | 23357628 |
| A549 | IC50 | = | 20200.0 | nM | 4.7 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 23357628 |
| SGC-7901 | IC50 | = | 23500.0 | nM | 4.63 | Cytotoxicity against human SGC7901 cells assessed as growth inhibition after 72 ... | 23357628 |
| NON-PROTEIN TARGET | IC50 | = | 66600.0 | nM | 4.18 | Antioxidant activity assessed as galvinoxyl free radical scavenging activity | 23357628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23357628 | 10.1016/j.bmcl.2012.12.098 | NON-PROTEIN TARGET | 6 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | Radical scavenging activity | 6 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HepG2 | 5 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HCT-116 | 2 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | No relevant target | 2 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | A549 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | SGC-7901 | 1 |
Data from ChEMBL 36 via Core Engine