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Compound Detail

CHEMBL2063186

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CCCCCCCCCCCCCCCCOCCCOP(=O)(CCOCCn1cnc2c(=O)[nH]c(N)nc21)OCCCOCCCCCCCCCCCCCCCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2063186
Phase Preclinical
Structure Type MOL
InChI Key PEDGQHAVDOCECN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

868.2
MW (Da)
12.72
ALogP
11
HBA
2
HBD
152.8
PSA (Ų)
0.05
QED
3
Ro5 Violations
46
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H90N5O7P
MW 868.24
Aromatic Rings 2
Heavy Atoms 60
NP-Likeness -0.17

Activity Summary

IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.23 4.2 59000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 59000.0 nM 4.23 Antimalarial activity against wild type early trophozoite stage of Plasmodium fa... 23448281
Plasmodium falciparum IC50 = 68000.0 nM 4.17 Antimalarial activity against chloroquine and pyrimethamine-resistant early trop... 23448281

Literature References

PubMed DOI Target Context # Activities
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 3 4
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 1 2
23448281 10.1021/jm301893b Plasmodium falciparum 2
22858222 10.1016/j.ejmech.2012.07.027 HEL 2
22858222 10.1016/j.ejmech.2012.07.027 Human betaherpesvirus 5 2
22858222 10.1016/j.ejmech.2012.07.027 Felid alphaherpesvirus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Vaccinia virus 1
22858222 10.1016/j.ejmech.2012.07.027 Human immunodeficiency virus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Human immunodeficiency virus 2 1
22858222 10.1016/j.ejmech.2012.07.027 Vesicular stomatitis virus 1
22858222 10.1016/j.ejmech.2012.07.027 Coxsackievirus B4 1
22858222 10.1016/j.ejmech.2012.07.027 Respiratory syncytial virus 1
22858222 10.1016/j.ejmech.2012.07.027 Human respirovirus 3 1
22858222 10.1016/j.ejmech.2012.07.027 Mammalian orthoreovirus 1 1
22858222 10.1016/j.ejmech.2012.07.027 Sindbis virus 1
22858222 10.1016/j.ejmech.2012.07.027 Punta Toro virus 1
23448281 10.1021/jm301893b ADMET 1
23448281 10.1021/jm301893b C32 1
23448281 10.1021/jm301893b A549 1
22858222 10.1016/j.ejmech.2012.07.027 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine