Compound Detail
CHEMBL36119
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Basic Information
| ChEMBL ID | CHEMBL36119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UODZHRGDSPLRMD-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
159.3
MW (Da)
0.05
ALogP
3
HBA
3
HBD
64.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.64
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| T47D CHEMBL614361 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Molecular identity unknown CHEMBL612546 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Binding affinity to the mouse polyamine transporter on the L1210 cell surface | 12801231 |
| T47D | Ki | = | 2700.0 | nM | 5.57 | Inhibition of spermidine transport determined in T-47D human breast cancer cells | 12951106 |
| L1210 | IC50 | = | 3000.0 | nM | 5.52 | Growth inhibitory activity against L1210 cells (96h) | 9154970 |
| Molecular identity unknown | Ki | = | 3400.0 | nM | 5.47 | Binding affinity values for polyamine transporter was determined | 9154970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154970 | 10.1021/jm960849j | L1210 | 8 |
| 7636868 | 10.1021/jm00016a008 | Deoxyhypusine synthase | 1 |
| 7636868 | 10.1021/jm00016a008 | CHO | 1 |
| 12801231 | 10.1021/jm020598g | Unchecked | 1 |
| 12951106 | 10.1016/s0960-894x(03)00668-1 | T47D | 1 |
| 9154970 | 10.1021/jm960849j | Molecular identity unknown | 1 |
| 9154970 | 10.1021/jm960849j | Unchecked | 1 |
| 9154970 | 10.1021/jm960849j | S-adenosylmethionine decarboxylase proenzyme 1 | 1 |
| 9154970 | 10.1021/jm960849j | Spermidine/spermine N(1)-acetyltransferase (SAT) | 1 |
Data from ChEMBL 36 via Core Engine