Compound Detail
CHEMBL535594
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Basic Information
| ChEMBL ID | CHEMBL535594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COCNHRJVVSBNNA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1188191 |
| Active Moiety | CHEMBL1188191 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.6
MW (Da)
4.23
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| CHO-MG CHEMBL614558 | IC50 | 4.47 | 4.47 | 33500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | Ki | = | 1600.0 | nM | 5.8 | Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc... | 15537360 |
| L1210 | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory concentration was measured against murine L1210 cancer cell line | 15537360 |
| NON-PROTEIN TARGET | IC50 | = | 9800.0 | nM | 5.01 | Inhibitory concentration was measured against chinese hamster ovary (CHO) cell l... | 15537360 |
| CHO-MG | IC50 | = | 33500.0 | nM | 4.47 | Inhibitory concentration was measured against chinese hamster ovary (CHO-MG) cel... | 15537360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15537360 | 10.1021/jm0497040 | L1210 | 2 |
| 15537360 | 10.1021/jm0497040 | CHO-MG | 2 |
| 15537360 | 10.1021/jm0497040 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine