Compound Detail
CHEMBL231135
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Basic Information
| ChEMBL ID | CHEMBL231135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJGNVEGNZJXIIP-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
4.03
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-3 CHEMBL614176 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.91 | 6.91 | 122.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.62 | 6.62 | 241.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.22 | 6.22 | 603.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.14 | 6.14 | 729.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.01 | 6.01 | 976.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-3 | IC50 | = | 22.0 | nM | 7.66 | Antiproliferative activity against human Molt3 cells | 17197178 |
| CCRF-CEM | IC50 | = | 122.0 | nM | 6.91 | Cytotoxicity against human CEM cells | 17197178 |
| NON-PROTEIN TARGET | IC50 | = | 193.0 | nM | 6.71 | Antiproliferative activity against human DND1 cells | 17197178 |
| MCF7 | IC50 | = | 241.0 | nM | 6.62 | Antiproliferative activity against human MCF7 cells | 17197178 |
| PC-3 | IC50 | = | 603.0 | nM | 6.22 | Antiproliferative activity against human PC3 cells | 17197178 |
| DU-145 | IC50 | = | 729.0 | nM | 6.14 | Antiproliferative activity against human DU145 cells | 17197178 |
| Bel-7402 | IC50 | = | 976.0 | nM | 6.01 | Antiproliferative activity against human Bel-7402 cells | 17197178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197178 | 10.1016/j.bmcl.2006.12.034 | CCRF-CEM | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | MOLT-3 | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | Bel-7402 | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | MCF7 | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | DU-145 | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | PC-3 | 1 |
| 17197178 | 10.1016/j.bmcl.2006.12.034 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine