Compound Detail
CHEMBL34476
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Basic Information
| ChEMBL ID | CHEMBL34476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHRDTOGCOTXOLX-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
173.3
MW (Da)
0.44
ALogP
3
HBA
3
HBD
64.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Ki 3 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
| L1210 CHEMBL386 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Molecular identity unknown CHEMBL612546 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Jurkat CHEMBL397 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against growth of L1210 cells. | 9748365 |
| L1210 | IC50 | = | 180.0 | nM | 6.75 | Growth inhibitory activity against L1210 cells (96h) | 9154970 |
| L1210 | Ki | = | 1400.0 | nM | 5.85 | Activity of compound measured against L1210 cells | 9748365 |
| Molecular identity unknown | Ki | = | 1400.0 | nM | 5.85 | Binding affinity values for polyamine transporter was determined | 9154970 |
| Jurkat | Ki | = | 2800.0 | nM | 5.55 | competitive inhibition of [3H]SPD transport in JURKAT cells | 9748365 |
| Jurkat | IC50 | = | 70000.0 | nM | 4.16 | Inhibitory activity against growth of JURKAT cells after 144h. | 9748365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9748365 | 10.1021/jm980390o | Jurkat | 8 |
| 9154970 | 10.1021/jm960849j | L1210 | 8 |
| 9748365 | 10.1021/jm980390o | L1210 | 7 |
| 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