Compound Detail
CHEMBL89918
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Basic Information
| ChEMBL ID | CHEMBL89918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCVQHCFDEPZGRW-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
321.5
MW (Da)
3.41
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.85
Ki 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.85 | 5.7833 | 1400.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| CHO CHEMBL613853 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| CHO-MG CHEMBL614558 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.48 | 4.48 | 33350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1400.0 | nM | 5.85 | In vitro cytotoxicity was determined against alpha-difluoromethylornithine treat... | 12801231 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | In vitro cytotoxicity against L1210 (murine leukemia) cells. | 12801231 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against mouse L1210 cells | 18163550 |
| CHO | IC50 | = | 1900.0 | nM | 5.72 | In vitro cytotoxicity against Chinese hamster ovary (CHO) cells. | 12801231 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of PAT assessed as cytotoxicity against CHO cells | 18163550 |
| CHO-MG | IC50 | = | 3400.0 | nM | 5.47 | In vitro cytotoxicity against Chinese hamster ovary mutant cell line (CHO-MG). | 12801231 |
| ADMET | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against polyamine transporter deficient CHO-GM cells | 18163550 |
| Unchecked | Ki | = | 33350.0 | nM | 4.48 | Binding affinity to the mouse polyamine transporter on the L1210 cell surface | 12801231 |
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