Compound Detail
CHEMBL441413
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Basic Information
| ChEMBL ID | CHEMBL441413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYUHEOAMKADSFM-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
229.4
MW (Da)
1.75
ALogP
3
HBA
3
HBD
36.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.48
Ki 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
| Molecular identity unknown CHEMBL612546 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.48 | 4.48 | 33000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 26000.0 | nM | 4.58 | Binding affinity towards polyamine transporter on the L1210 cell surface | 12801230 |
| Molecular identity unknown | Ki | = | 26000.0 | nM | 4.58 | Binding affinity values for polyamine transporter was determined | 9154970 |
| L1210 | IC50 | = | 33000.0 | nM | 4.48 | In vitro cytotoxicity against L1210 (murine leukemia) cells. | 12801230 |
| L1210 | IC50 | = | 33000.0 | nM | 4.48 | Growth inhibitory activity against L1210 cells (96h) | 9154970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154970 | 10.1021/jm960849j | L1210 | 9 |
| 3373487 | 10.1021/jm00401a019 | L1210 | 2 |
| 12801230 | 10.1021/jm030028w | L1210 | 1 |
| 12801230 | 10.1021/jm030028w | Unchecked | 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