Compound Detail
CHEMBL328320
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Basic Information
| ChEMBL ID | CHEMBL328320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFXDHZLUEDOFRY-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
335.5
MW (Da)
3.80
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.52 | 6.28 | 300.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| CHO-MG CHEMBL614558 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 300.0 | nM | 6.52 | In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat... | 12801231 |
| L1210 | IC50 | = | 700.0 | nM | 6.16 | In vitro cytotoxicity against L1210 (murine leukemia) cells. | 12801231 |
| L1210 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against mouse L1210 cells | 18163550 |
| CHO | IC50 | = | 2500.0 | nM | 5.6 | In vitro cytotoxicity against Chinese hamster ovary (CHO) cells. | 12801231 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of PAT assessed as cytotoxicity against CHO cells | 18163550 |
| Unchecked | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to the mouse polyamine transporter on the L1210 cell surface | 12801231 |
| CHO-MG | IC50 | = | 8800.0 | nM | 5.06 | In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG). | 12801231 |
| ADMET | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against polyamine transporter deficient CHO-GM cells | 18163550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801231 | 10.1021/jm020598g | L1210 | 3 |
| 18163550 | 10.1021/jm701198s | Unchecked | 3 |
| 18163550 | 10.1021/jm701198s | ADMET | 2 |
| 12801231 | 10.1021/jm020598g | Unchecked | 1 |
| 12801231 | 10.1021/jm020598g | CHO-MG | 1 |
| 12801231 | 10.1021/jm020598g | CHO | 1 |
| 12801231 | 10.1021/jm020598g | NON-PROTEIN TARGET | 1 |
| 18163550 | 10.1021/jm701198s | L1210 | 1 |
Data from ChEMBL 36 via Core Engine