Compound Detail
CHEMBL3585407
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C[C@H]1[C@H](OC(=O)CCC(=O)NCC(C)(C)CNc2c3c4ccccc4nc-3n(C)c3ccc(Br)cc23)O[C@@H]2O[C@@]3(C)CC[C@H]4CCC[C@@H]1[C@]42OO3
Basic Information
| ChEMBL ID | CHEMBL3585407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGEANEHRUVOFRM-FKGNGRNUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
763.7
MW (Da)
7.43
ALogP
10
HBA
2
HBD
122.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.02 | 8.755 | 0.9 | 2 |
| L6 CHEMBL614793 | IC50 | 6.0 | 6.0 | 991.3 | 1 |
| Heme CHEMBL4651321 | IC50 | 4.54 | 4.54 | 28880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.95 | nM | 9.02 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | - |
| Plasmodium falciparum | IC50 | = | 3.21 | nM | 8.49 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | - |
| L6 | IC50 | = | 991.3 | nM | 6.0 | Cytotoxicity against rat L6 cells | - |
| Heme | IC50 | = | 28880.0 | nM | 4.54 | Binding affinity to heme assessed as inhibition of beta-hematin formation by NP4... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00091A | Plasmodium falciparum | 3 |
| - | 10.1039/C4MD00091A | Unchecked | 2 |
| - | 10.1039/C4MD00091A | L6 | 1 |
| - | 10.1039/C4MD00091A | Heme | 1 |
Data from ChEMBL 36 via Core Engine