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Compound Detail

CHEMBL1213687

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CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)cc2)cc1)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213687
Phase Preclinical
Structure Type MOL
InChI Key JNHJWVLANSQMLI-HTFBEABMSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1066.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H87N9O9
MW 1066.40

Activity Summary

IC50 5 meas. best 9.23
Ki 5 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 Ki 9.4 9.4 0.4 1
Unchecked
CHEMBL612545
 Ki 9.3 8.785 0.5 4
Plasmepsin II
CHEMBL4414
 IC50 9.23 9.23 0.6 1
Plasmodium falciparum
CHEMBL364
 IC50 6.4 6.34 400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmepsin II Ki = 0.4 nM 9.4 Inhibition of Plasmodium falciparum PLM2 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... 22884991
Unchecked Ki = 0.5 nM 9.3 Inhibition of Plasmodium falciparum PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-... 22884991
Plasmepsin II IC50 = 0.59 nM 9.23 Inhibition of Plasmodium falciparum plasmepsin-2 20466465
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium malariae PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Ly... 22884991
Unchecked Ki = 1.2 nM 8.92 Inhibition of Plasmodium vivax PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... 22884991
Unchecked Ki = 10.0 nM 8.0 Inhibition of Plasmodium ovale PLM4 using Lys-Glu-Phe-Val-Phe-NPhe-Ala-Leu-Lys a... 22884991
Plasmodium falciparum IC50 = 400.0 nM 6.4 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 22884991
Plasmodium falciparum IC50 = 400.0 nM 6.4 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 22884991
Plasmodium falciparum IC50 = 400.0 nM 6.4 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 22884991
Plasmodium falciparum IC50 = 700.0 nM 6.16 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 22884991

Literature References

PubMed DOI Target Context # Activities
22884991 10.1016/j.bmcl.2012.07.069 Unchecked 4
22884991 10.1016/j.bmcl.2012.07.069 Plasmodium falciparum 4
20466465 10.1016/j.ejmech.2010.04.011 Plasmepsin II 1
22884991 10.1016/j.bmcl.2012.07.069 Plasmepsin II 1
22884991 10.1016/j.bmcl.2012.07.069 Cathepsin D 1
22884991 10.1016/j.bmcl.2012.07.069 ADMET 1

Data from ChEMBL 36 via Core Engine