Compound Detail
CHEMBL178164
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CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(O[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]3C=C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)cc2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL178164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLRJVJSRCBYHAH-VFUMIMOJSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
824.9
MW (Da)
5.62
ALogP
14
HBA
2
HBD
190.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.52 | 7.46 | 3.0 | 2 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.0 | 6.0333 | 100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3.0 | nM | 8.52 | Effective concentration of compound to inhibit human immunodeficiency virus HIV-... | 15715487 |
| Human immunodeficiency virus 2 | EC50 | = | 100.0 | nM | 7.0 | Effective concentration of compound to inhibit human immunodeficiency virus HIV-... | 15715487 |
| Human immunodeficiency virus 1 | EC50 | = | 400.0 | nM | 6.4 | Effective concentration of compound to inhibit human immunodeficiency virus HIV-... | 15715487 |
| Human immunodeficiency virus 2 | EC50 | = | 2000.0 | nM | 5.7 | Effective concentration of compound to inhibit human immunodeficiency virus HIV-... | 15715487 |
| Human immunodeficiency virus 2 | EC50 | = | 4000.0 | nM | 5.4 | Effective concentration of compound to inhibit human immunodeficiency virus HIV-... | 15715487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715487 | 10.1021/jm040845b | Human immunodeficiency virus 1 | 6 |
| 15715487 | 10.1021/jm040845b | Human immunodeficiency virus 2 | 6 |
| 15715487 | 10.1021/jm040845b | CCRF-CEM | 1 |
| 15715487 | 10.1021/jm040845b | MT4 | 1 |
Data from ChEMBL 36 via Core Engine