Compound Detail
CHEMBL2071262
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Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL2071262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOTKZHJTIXHAKL-KQGRLDESSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.04
ALogP
10
HBA
1
HBD
159.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.0 | 7.76 | 10.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.31 | 5.925 | 485.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 74.97 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 10.0 | nM | 8.0 | Antiplasmodial activity against drug resistant Plasmodium falciparum Dd2 ring st... | 22858300 |
| Plasmodium falciparum | IC50 | = | 30.0 | nM | 7.52 | Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage cells asses... | 22858300 |
| Human immunodeficiency virus 1 | IC50 | = | 485.5 | nM | 6.31 | Antiviral activity against HIV1 NL43 infected din human MT4 cells pre-incubated ... | 22858300 |
| Human immunodeficiency virus 1 | IC50 | = | 2860.0 | nM | 5.54 | Antiviral activity against VSV-G pseudotyped HIV1 lentiviral particles infected ... | 22858300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858300 | 10.1016/j.bmc.2012.06.038 | Plasmodium falciparum | 6 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Plasma | 4 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Blood | 4 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Unchecked | 3 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Mus musculus | 3 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | Human immunodeficiency virus 1 | 2 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | No relevant target | 2 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | HeLa | 1 |
| 22858300 | 10.1016/j.bmc.2012.06.038 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine