Compound Detail
CHEMBL2391731
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Basic Information
| ChEMBL ID | CHEMBL2391731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEVXHIRKJOSHOY-NXZHAISVSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.52
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Radical scavenging activity CHEMBL613712 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.15 | 5.15 | 7140.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.27 | 4.27 | 53300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Radical scavenging activity | IC50 | = | 1700.0 | nM | 5.77 | Antioxidant activity assessed as DPPH free radical scavenging activity | 23357628 |
| SGC-7901 | IC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against human SGC7901 cells assessed as growth inhibition after 72 ... | 23357628 |
| CCRF-CEM | IC50 | = | 7140.0 | nM | 5.15 | Antiproliferative activity against human CEM cells assessed as cell survival aft... | 26727215 |
| NON-PROTEIN TARGET | IC50 | = | 7700.0 | nM | 5.11 | Antiproliferative activity against human Molt4/C8 cells assessed as cell surviva... | 26727215 |
| L1210 | IC50 | = | 13400.0 | nM | 4.87 | Antiproliferative activity against mouse L1210 cells assessed as cell survival a... | 26727215 |
| HCT-116 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 23357628 |
| A549 | IC50 | = | 53300.0 | nM | 4.27 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 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 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | NON-PROTEIN TARGET | 5 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | ADMET | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-2 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-3 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HSC-4 | 3 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | HL-60 | 3 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HCT-116 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | A549 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | SGC-7901 | 1 |
| 23357628 | 10.1016/j.bmcl.2012.12.098 | HepG2 | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | L1210 | 1 |
| 26727215 | 10.1021/acs.jmedchem.5b01706 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine