Compound Detail
CHEMBL4289824
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C=C1C[C@@H]2CCCC(=O)C/C(C)=C\C=C\C(=O)O[C@H]([C@H](O)NC(=O)/C=C\C=C\C)C/C(C)=C/[C@H](C1)O2
Basic Information
| ChEMBL ID | CHEMBL4289824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNEMNZWQWFRUIB-KZVIXHMTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.55
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.19
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay | 30371079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30371079 | 10.1021/acs.jnatprod.8b00641 | HL-60 | 4 |
| 30371079 | 10.1021/acs.jnatprod.8b00641 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine