Compound Detail
CHEMBL1460047
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Basic Information
| ChEMBL ID | CHEMBL1460047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRACNDLDEFBNBB-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
2.18
ALogP
7
HBA
1
HBD
98.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
EC50 2 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.52 | 6.4467 | 304.7 | 3 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.32 | 6.32 | 477.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.44 | 5.245 | 3630.8 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.56 | 4.56 | 27583.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.3 | 4.3 | 50124.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 304.7 | nM | 6.52 | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... | - |
| Plasmodium falciparum | IC50 | = | 330.0 | nM | 6.48 | MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... | - |
| Plasmodium falciparum | IC50 | = | 457.0 | nM | 6.34 | MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... | - |
| Plasmodium falciparum | EC50 | = | 477.0 | nM | 6.32 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Unchecked | IC50 | = | 3630.78 | nM | 5.44 | MMV: Gametocytes from P. falciparum reporter strain NF54-deltaPf47-5'hsp70-GFP::... | - |
| Unchecked | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1 | 37031729 |
| MRC5 | IC50 | = | 27583.13 | nM | 4.56 | MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. | - |
| Unchecked | EC50 | = | 50124.0 | nM | 4.3 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301550 | Plasmodium falciparum | 2 |
| 37031729 | 10.1016/j.bmcl.2023.129281 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301448 | Toxoplasma gondii | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL3301486 | NCI/ADR-RES | 1 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3301451 | Plasmodium berghei | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL3301448 | Entamoeba histolytica | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
Data from ChEMBL 36 via Core Engine