Compound Detail
CHEMBL3260472
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COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL3260472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAGBZOSWRMDBHD-XYRWOLAHSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
1.96
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.19
IC50 2 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.8 | 4.925 | 1600.0 | 2 |
| L1210 CHEMBL386 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 650.0 | nM | 6.19 | Antiretroviral activity against HIV-1 3B infected in human CEM/0 cells expressin... | 24751439 |
| Human immunodeficiency virus 2 | EC50 | = | 1600.0 | nM | 5.8 | Antiretroviral activity against HIV-2 ROD infected in human CEM/0 cells expressi... | 24751439 |
| L1210 | IC50 | = | 43000.0 | nM | 4.37 | Cytostatic activity against mouse L1210 cells assessed as inhibition of cell pro... | 24751439 |
| Human immunodeficiency virus 2 | EC50 | = | 89000.0 | nM | 4.05 | Antiretroviral activity against HIV-2 ROD infected in thymidine kinase-deficient... | 24751439 |
| CCRF-CEM | IC50 | = | 100000.0 | nM | 4.0 | Cytostatic activity against human CEM/0 cells expressing thymidine kinase assess... | 24751439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24751439 | 10.1016/j.bmcl.2014.03.092 | Human immunodeficiency virus 2 | 2 |
| 24751439 | 10.1016/j.bmcl.2014.03.092 | CCRF-CEM | 2 |
| 24751439 | 10.1016/j.bmcl.2014.03.092 | Human immunodeficiency virus 1 | 1 |
| 24751439 | 10.1016/j.bmcl.2014.03.092 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine