Compound Detail
CHEMBL3260471
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Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)Oc3cccc4ccccc34)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3260471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZISFIVVMCCQDC-YDRYTQIISA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
4.55
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.75 | 6.215 | 180.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.27 | 4.255 | 54000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 120.0 | nM | 6.92 | 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 | = | 2100.0 | nM | 5.68 | Antiretroviral activity against HIV-2 ROD infected in thymidine kinase-deficient... | 24751439 |
| L1210 | IC50 | = | 5200.0 | nM | 5.28 | Cytostatic activity against mouse L1210 cells assessed as inhibition of cell pro... | 24751439 |
| CCRF-CEM | IC50 | = | 54000.0 | nM | 4.27 | Cytostatic activity against human CEM/0 cells expressing thymidine kinase assess... | 24751439 |
| CCRF-CEM | IC50 | = | 57000.0 | nM | 4.24 | Cytostatic activity against thymidine kinase-deficient human CEM cells assessed ... | 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