Compound Detail
CHEMBL3260466
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CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F)Oc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3260466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAHMMAOCDHJLDP-BCLWHSLRSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
3.37
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.8
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.75 | 6.015 | 180.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 160.0 | nM | 6.8 | Antiretroviral activity against HIV-1 3B infected in human CEM/0 cells expressin... | 24751439 |
| Human immunodeficiency virus 2 | EC50 | = | 180.0 | nM | 6.75 | Antiretroviral activity against HIV-2 ROD infected in human CEM/0 cells expressi... | 24751439 |
| Human immunodeficiency virus 2 | EC50 | = | 5200.0 | nM | 5.28 | Antiretroviral activity against HIV-2 ROD infected in thymidine kinase-deficient... | 24751439 |
| L1210 | IC50 | = | 6000.0 | nM | 5.22 | Cytostatic activity against mouse L1210 cells assessed as inhibition of cell pro... | 24751439 |
| CCRF-CEM | IC50 | = | 81000.0 | nM | 4.09 | 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