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Compound Detail

CHEMBL463652

GLYCOCITRINE-IV
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COc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463652
Name GLYCOCITRINE-IV
Phase Preclinical
Structure Type MOL
InChI Key GKBPFZFFEMNSRA-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.33
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO5
MW 355.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.86

Activity Summary

IC50 5 meas. best 5.7
Ki 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cathepsin L2
CHEMBL3272
 Ki 5.96 5.96 1100.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.635 2000.0 4
Cathepsin L2
CHEMBL3272
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cathepsin L2 Ki = 1100.0 nM 5.96 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris by Line... 21277783
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antiplasmodial activity after 24 hrs against chloroquine-resistant Plasmodium fa... 11575960
Cathepsin L2 IC50 = 2200.0 nM 5.66 Inhibition of human recombinant cathepsin V expressed in Pichia pastoris 21277783
Plasmodium falciparum IC50 = 2300.0 nM 5.64 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcM2... 11575960
Plasmodium falciparum IC50 = 2500.0 nM 5.6 Antiplasmodial activity after 24 hrs against chloroquine-sensitive Plasmodium fa... 11575960
Plasmodium falciparum IC50 = 2500.0 nM 5.6 Antiplasmodial activity after 72 hrs against chloroquine-sensitive Plasmodium fa... 11575960

Literature References

PubMed DOI Target Context # Activities
11575960 10.1021/np0005762 Plasmodium falciparum 4
11575960 10.1021/np0005762 HeLa 2
11575960 10.1021/np0005762 Unchecked 2
21277783 10.1016/j.bmc.2010.12.056 Cathepsin L2 2

Data from ChEMBL 36 via Core Engine