Compound Detail
CHEMBL3349835
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COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1cccc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3349835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGHLLVUWZFSJMY-RNOBUQKWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.8
MW (Da)
2.31
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.4 | 7.32 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 25.0 | nM | 7.6 | Concentration required to protect CEM/0 cells against the cytopathicity of HIV-1... | 10514282 |
| Human immunodeficiency virus | EC50 | = | 40.0 | nM | 7.4 | Concentration required to protect CEM/TK cells against the cytopathicity of HIV-... | 10514282 |
| Human immunodeficiency virus | EC50 | = | 57.0 | nM | 7.24 | Concentration required to protect CEM/0 cells against the cytopathicity of HIV-2... | 10514282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10514282 | 10.1021/jm9807104 | Human immunodeficiency virus 1 | 2 |
| 10514282 | 10.1021/jm9807104 | Human immunodeficiency virus | 2 |
| 10514282 | 10.1021/jm9807104 | No relevant target | 1 |
| 10514282 | 10.1021/jm9807104 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine