Compound Detail
CHEMBL520562
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CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)[C@H](C)CO)C(=O)O[C@@H]5C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL520562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEFOECVZWQSGEN-OSEQUXHZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
-0.68
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.82 | 5.515 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human HL60 cells assessed as inhibition of [3... | 11754601 |
| HL-60 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... | 11754601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754601 | 10.1021/np010212p | HL-60 | 4 |
Data from ChEMBL 36 via Core Engine