Compound Detail
CHEMBL3086944
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Cc1cn([C@H]2C=C[C@@H](COP(=O)(N[C@@H](C)C(=O)OCc3ccccc3)N[C@@H](C)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3086944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMCDDPIIOJFYHR-LIOHBJMPSA-N |
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
626.6
MW (Da)
2.87
ALogP
10
HBA
3
HBD
167.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.13
EC50 2 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.13 | 5.09 | 7400.0 | 2 |
| HeLa CHEMBL399 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.34 | 4.19 | 46000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 96.0 | nM | 7.02 | Antiviral activity against HIV2 ROD infected in human CEM cells assessed as viru... | 24177359 |
| Human immunodeficiency virus 1 | EC50 | = | 140.0 | nM | 6.85 | Antiviral activity against HIV1 3B infected in human CEM cells assessed as virus... | 24177359 |
| L1210 | IC50 | = | 7400.0 | nM | 5.13 | Cytostatic activity against thymidine kinase-deficient mouse L1210 cells assesse... | 24177359 |
| L1210 | IC50 | = | 8900.0 | nM | 5.05 | Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... | 24177359 |
| HeLa | IC50 | = | 29000.0 | nM | 4.54 | Cytostatic activity against thymidine kinase-deficient human HeLa cells assessed... | 24177359 |
| CCRF-CEM | IC50 | = | 46000.0 | nM | 4.34 | Cytostatic activity against thymidine kinase-deficient human CEM cells assessed ... | 24177359 |
| CCRF-CEM | IC50 | = | 92000.0 | nM | 4.04 | Cytostatic activity against human CEM cells assessed as growth inhibition after ... | 24177359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24177359 | 10.1016/j.ejmech.2013.09.047 | CCRF-CEM | 3 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | HeLa | 2 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | L1210 | 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 | COLO 320 | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine