Compound Detail
CHEMBL5271594
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COC(=O)c1cc2c(c(OC)c1OC)[C@H](C)C[C@@H](O)[C@H]2[C@@H](C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL5271594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFSZRMLMJHCTHC-SFUIVIKGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
4.82
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.42
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Haemonchus contortus CHEMBL613144 | IC50 | 5.31 | 5.09 | 4900.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.42 | 4.42 | 38300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Haemonchus contortus | IC50 | = | 4900.0 | nM | 5.31 | Anthelmintic activity against third stage larvae of Haemonchus contortus assesse... | 36799121 |
| Haemonchus contortus | IC50 | = | 13500.0 | nM | 4.87 | Anthelmintic activity against fourth stage larvae of Haemonchus contortus assess... | 36799121 |
| Human immunodeficiency virus 1 | EC50 | = | 38300.0 | nM | 4.42 | Reversal of HIV-1 latency infected in GFP-fused human J-Lat 10.6 cells assessed ... | 36799121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Haemonchus contortus | 7 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Human immunodeficiency virus 1 | 3 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Plasmodium falciparum | 2 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine