Compound Detail
CHEMBL3086954
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C[C@H](NP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)C(=O)OCC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3086954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEPOXIYOACHJMM-KEZQHZCBSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
4.36
ALogP
12
HBA
4
HBD
184.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.57
EC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against HIV2 ROD infected in human CEM cells assessed as viru... | 24177359 |
| Human immunodeficiency virus 1 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against HIV1 3B infected in human CEM cells assessed as virus... | 24177359 |
| CCRF-CEM | IC50 | = | 27000.0 | nM | 4.57 | Cytostatic activity against human CEM cells assessed as growth inhibition after ... | 24177359 |
| HeLa | IC50 | = | 36000.0 | nM | 4.44 | Cytostatic activity against human HeLa cells assessed as growth inhibition after... | 24177359 |
| L1210 | IC50 | = | 48000.0 | nM | 4.32 | Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... | 24177359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24177359 | 10.1016/j.ejmech.2013.09.047 | CCRF-CEM | 2 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | Human immunodeficiency virus 2 | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | Human immunodeficiency virus 1 | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | HeLa | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine