Compound Detail
CHEMBL360533
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CC(=O)O[C@@H]1[C@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)c2c(ccc3c(=O)cc(-c4ccccc4)oc23)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL360533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIZPTMCBBAPCHR-SPQKWELWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
5.27
ALogP
9
HBA
0
HBD
118.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.65
IC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 5.65 | 5.65 | 2240.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.35 | 5.35 | 4460.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.2 | 5.2 | 6250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 2240.0 | nM | 5.65 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
| Unchecked | EC50 | = | 4460.0 | nM | 5.35 | Effective concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
| NON-PROTEIN TARGET | IC50 | = | 6250.0 | nM | 5.2 | Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 15267246 | 10.1021/jm0400505 | ADMET | 2 |
| 15267246 | 10.1021/jm0400505 | NON-PROTEIN TARGET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine