Compound Detail
CHEMBL365518
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COC(=O)C(C)(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL365518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMALEKBIOOKILD-WWQBIUEUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
3.84
ALogP
11
HBA
3
HBD
155.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.19 | 7.075 | 64.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.17 | 7.01 | 67.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 19.0 | nM | 7.72 | Effective concentration against HBV in Hep G2.2.15 cells | 15887959 |
| Human immunodeficiency virus 2 | EC50 | = | 64.0 | nM | 7.19 | Effective concentration against human immunodeficiency virus type 2 in CEM cells | 15887959 |
| Human immunodeficiency virus 1 | EC50 | = | 67.0 | nM | 7.17 | Effective concentration against human immunodeficiency virus type 1 in CEM cells | 15887959 |
| Human immunodeficiency virus 2 | EC50 | = | 110.0 | nM | 6.96 | Effective concentration against human immunodeficiency virus type 2 in MT-4 cell... | 15887959 |
| Human immunodeficiency virus 1 | EC50 | = | 140.0 | nM | 6.85 | Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... | 15887959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 1 | 2 |
| 15887959 | 10.1021/jm0491400 | Human immunodeficiency virus 2 | 2 |
| 15887959 | 10.1021/jm0491400 | CCRF-CEM | 1 |
| 15887959 | 10.1021/jm0491400 | Hepatitis B virus | 1 |
| 15887959 | 10.1021/jm0491400 | HepG2 | 1 |
| 15887959 | 10.1021/jm0491400 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine