Compound Detail
CHEMBL216879
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Basic Information
| ChEMBL ID | CHEMBL216879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHISWIYAYYVMQP-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
444.9
MW (Da)
5.29
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| FaDu CHEMBL612250 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| MOLT-3 CHEMBL614176 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| FaDu | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human CEM cells after 72 hrs | 17034133 |
| MOLT-3 | IC50 | = | 67.0 | nM | 7.17 | Antiproliferative activity against human Molt3 cells after 72 hrs | 17034133 |
| MCF7 | IC50 | = | 67.0 | nM | 7.17 | Antiproliferative activity against human MCF7 cells after 72 hrs | 17034133 |
| PC-3 | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human PC3 cells after 72 hrs | 17034133 |
| NON-PROTEIN TARGET | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human DND1 cells after 72 hrs | 17034133 |
| Bel-7402 | IC50 | = | 135.0 | nM | 6.87 | Antiproliferative activity against human Bel7402 cells after 72 hrs | 17034133 |
| DU-145 | IC50 | = | 169.0 | nM | 6.77 | Antiproliferative activity against human DU145 cells after 72 hrs | 17034133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034133 | 10.1021/jm060546h | FaDu | 1 |
| 17034133 | 10.1021/jm060546h | MOLT-3 | 1 |
| 17034133 | 10.1021/jm060546h | Bel-7402 | 1 |
| 17034133 | 10.1021/jm060546h | MCF7 | 1 |
| 17034133 | 10.1021/jm060546h | PC-3 | 1 |
| 17034133 | 10.1021/jm060546h | NON-PROTEIN TARGET | 1 |
| 17034133 | 10.1021/jm060546h | DMS-79 | 1 |
| 17034133 | 10.1021/jm060546h | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine