Compound Detail
CHEMBL3585408
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COC(=O)c1ccc2c(c1)c(NCCCNC(=O)CCC(=O)O[C@@H]1O[C@@H]3O[C@@]4(C)CC[C@H]5CCC[C@@H]([C@H]1C)[C@]53OO4)c1c3ccccc3nc-1n2C
Basic Information
| ChEMBL ID | CHEMBL3585408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIWREVUWZDGDLJ-VFEWXBGZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
714.8
MW (Da)
5.82
ALogP
12
HBA
2
HBD
148.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.0 | 8.77 | 1.0 | 2 |
| L6 CHEMBL614793 | IC50 | 5.43 | 5.43 | 3718.3 | 1 |
| Heme CHEMBL4651321 | IC50 | 4.53 | 4.53 | 29240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.0 | nM | 9.0 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | - |
| Plasmodium falciparum | IC50 | = | 2.88 | nM | 8.54 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | - |
| L6 | IC50 | = | 3718.3 | nM | 5.43 | Cytotoxicity against rat L6 cells | - |
| Heme | IC50 | = | 29240.0 | nM | 4.53 | 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