Compound Detail
CHEMBL28100
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CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(C=O)cc3c3c4c(c5c6cc(C=O)ccc6n2c5c31)C(=O)NC4=O
Basic Information
| ChEMBL ID | CHEMBL28100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJHZIUMRWAVNQE-BATDLHLMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
2.23
ALogP
10
HBA
3
HBD
149.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity tested in vitro against L1210 (murine leukemia) cell ... | 11882002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11882002 | 10.1021/jm011045t | L1210 | 2 |
| 11882002 | 10.1021/jm011045t | HT-29 | 1 |
| 11882002 | 10.1021/jm011045t | A549 | 1 |
| 11882002 | 10.1021/jm011045t | K562 | 1 |
Data from ChEMBL 36 via Core Engine