Compound Detail
CHEMBL545595
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Basic Information
| ChEMBL ID | CHEMBL545595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSYSZMWLNKAIFM-HCUGZAAXSA-N |
| Parent Compound | CHEMBL1194086 |
| Active Moiety | CHEMBL1194086 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
3.12
ALogP
5
HBA
2
HBD
64.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 4.41 | 4.38 | 39100.0 | 2 |
| Tumor Cell line CHEMBL613974 | IC50 | 4.4 | 4.4 | 39800.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 39100.0 | nM | 4.41 | Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells | 9544201 |
| Tumor Cell line | IC50 | = | 39800.0 | nM | 4.4 | Evaluation for cytotoxicity to human tumor cell lines. | 9544201 |
| Homo sapiens | IC50 | = | 44300.0 | nM | 4.35 | Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel... | 9544201 |
| L1210 | IC50 | = | 54000.0 | nM | 4.27 | Concentration required to inhibit 50% growth of L1210 leukemia cells | 9544201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544201 | 10.1021/jm970432t | Homo sapiens | 2 |
| 9544201 | 10.1021/jm970432t | P388 | 1 |
| 9544201 | 10.1021/jm970432t | L1210 | 1 |
| 9544201 | 10.1021/jm970432t | Tumor Cell line | 1 |
Data from ChEMBL 36 via Core Engine