Compound Detail
CHEMBL360379
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1(C)Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2[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 | CHEMBL360379 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLYWBLYIEHFZEP-GNVNBFNNSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
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 4 meas. best 6.92
IC50 2 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 3 CHEMBL612359 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.89 | 6.83 | 130.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 3 | EC50 | = | 120.0 | nM | 6.92 | Effective concentration against HIV IIIB replication in H9 lymphocytes | 15267246 |
| Human immunodeficiency virus 1 | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| Unchecked | EC50 | = | 170.0 | nM | 6.77 | Effective concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
| Human immunodeficiency virus 1 | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against multidrug-resistant HIV1 RTMDR1 infected in H9 cells ... | 20187635 |
| NON-PROTEIN TARGET | IC50 | = | 12200.0 | nM | 4.91 | Inhibitory concentration against HIV-I RTMDR1 in MT-4 cells | 15267246 |
| H9 | IC50 | = | 12200.0 | nM | 4.91 | Cytotoxicity against human H9 cells after 4 days by coulter counter | 20187635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15267246 | 10.1021/jm0400505 | Human immunodeficiency virus 3 | 2 |
| 15267246 | 10.1021/jm0400505 | ADMET | 2 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 2 |
| 20187635 | 10.1021/np900821e | ADMET | 2 |
| 15267246 | 10.1021/jm0400505 | NON-PROTEIN TARGET | 1 |
| 15267246 | 10.1021/jm0400505 | Unchecked | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
Data from ChEMBL 36 via Core Engine