Compound Detail
CHEMBL361581
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CC1(C)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL361581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLXBAWDHZMWGCC-GNVNBFNNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
6.37
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.22
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 1540.0 | nM | 5.81 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 15267246 | 10.1021/jm0400505 | ADMET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine