Compound Detail
CHEMBL5203961
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COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)CC(=O)OC(C)(C)C)OCO4
Basic Information
| ChEMBL ID | CHEMBL5203961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFEVHJUJRKVGJN-QKENHZOPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
3.36
ALogP
10
HBA
2
HBD
124.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 6200.0 | nM | 5.21 | Antiproliferative activity against human HL-60 cells assessed as inhibition of c... | 35148094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35148094 | 10.1021/acs.jnatprod.1c00888 | HL-60 | 1 |
| 35148094 | 10.1021/acs.jnatprod.1c00888 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine