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Compound Detail

CHEMBL295212

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CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295212
Phase Preclinical
Structure Type MOL
InChI Key NMHKTASGTFXJPL-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

592.8
MW (Da)
6.54
ALogP
8
HBA
1
HBD
110.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H53N2O7PS
MW 592.78
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 0.35

Activity Summary

IC50 9 meas. best 6.22
EC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-activating factor receptor
CHEMBL250
 IC50 6.22 6.22 600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.96 1100.0 1
Platelet-activating factor receptor
CHEMBL5136
 IC50 5.11 4.85 7800.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.9 4.85 12589.2 4
Oryctolagus cuniculus
CHEMBL374
 IC50 4.59 4.59 25900.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 4.52 4.285 30500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-activating factor receptor IC50 = 600.0 nM 6.22 Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% ... 3339617
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Antiplatelet activity against rabbit platelet assessed as inhibition of platelet... 8759164
Platelet-activating factor receptor IC50 = 7800.0 nM 5.11 Inhibition of rabbit platelet aggregation induced by platelet activating factor ... 2909744
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Platelet-activating factor receptor IC50 = 25900.0 nM 4.59 Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma 8496938
Oryctolagus cuniculus IC50 = 25900.0 nM 4.59 Concentration needed to inhibit PAF-induced platelet aggregation in rabbit PRP b... 1578493
Oryctolagus cuniculus EC50 = 30500.0 nM 4.52 In vivo antagonistic activity against PAF induced platelet aggregation (5 x 10e-... 3339611
Oryctolagus cuniculus EC50 = 89000.0 nM 4.05 In vivo antagonistic activity against collagen induced platelet aggregation (40 ... 3339611

Literature References

PubMed DOI Target Context # Activities
3339611 10.1021/jm00397a025 Cavia porcellus 6
19734910 10.1038/nchembio.215 Plasmodium falciparum 4
3339611 10.1021/jm00397a025 Oryctolagus cuniculus 3
3339611 10.1021/jm00397a025 Rattus norvegicus 2
1578493 10.1021/jm00087a023 Oryctolagus cuniculus 2
8496938 10.1021/jm00057a008 Platelet-activating factor receptor 1
2909744 10.1021/jm00121a012 Platelet-activating factor receptor 1
3339617 10.1021/jm00397a034 Platelet-activating factor receptor 1
8759164 10.1021/np960157y NON-PROTEIN TARGET 1
17417631 10.1038/nchembio873 Unchecked 1
24387347 10.1021/np400772h NON-PROTEIN TARGET 1
27908762 10.1016/j.bmcl.2016.11.046 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine