Compound Detail
CHEMBL304144
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Cc1cc2ccc(=O)oc2c2c1OC(C)(C)[C@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H]2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL304144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXSSXFWLNIQEHQ-QFSSIGTRSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
636.7
MW (Da)
5.01
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.25
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.82
IC50 2 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.82 | 6.75 | 151.0 | 2 |
| H9 CHEMBL614806 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 6.42 | 6.42 | 376.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 151.0 | nM | 6.82 | Antiviral activity against HIV-1 in H9 lymphocytes. | 10411486 |
| H9 | EC50 | = | 150.0 | nM | 6.82 | Compound was evaluated for anti-HIV activity in acutely infected H9 Lymphocytes | 9873504 |
| Human immunodeficiency virus 1 | EC50 | = | 210.0 | nM | 6.68 | Antiviral activity against HIV1 3B infected in H9 cells assessed as inhibition o... | 20187635 |
| CEM-SS | EC50 | = | 376.0 | nM | 6.42 | The compound was tested for anti HIV activity in CEM-SS cell lines | 10411486 |
| Human immunodeficiency virus 1 | IC50 | = | 33000.0 | nM | 4.48 | Anti-HIV activity in H9 lymphocytes. | 10411486 |
| H9 | IC50 | = | 33000.0 | nM | 4.48 | Compound was evaluated for anti-HIV activity and the concentration that inhibits... | 9873504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411486 | 10.1021/jm9900624 | Human immunodeficiency virus 1 | 2 |
| 10411486 | 10.1021/jm9900624 | CEM-SS | 2 |
| 10411486 | 10.1021/jm9900624 | ADMET | 2 |
| 9873504 | 10.1016/s0960-894x(98)00367-9 | H9 | 2 |
| 9873504 | 10.1016/s0960-894x(98)00367-9 | Human immunodeficiency virus | 1 |
| 20187635 | 10.1021/np900821e | HUVEC | 1 |
| 20187635 | 10.1021/np900821e | H9 | 1 |
| 20187635 | 10.1021/np900821e | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine