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Compound Detail

CHEMBL497541

PANGANENSINE X
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C=CC1CN2CC[C@@]34c5cc(C(C)C6=CN7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497541
Name PANGANENSINE X
Phase Preclinical
Structure Type MOL
InChI Key HGFWIBWREQOSGO-OUUFCKQJSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

590.8
MW (Da)
4.67
ALogP
6
HBA
4
HBD
71.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H46N4O2
MW 590.81
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.92

Activity Summary

IC50 6 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.98 4.85 10400.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 10400.0 nM 4.98 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... 12398531
Plasmodium falciparum IC50 = 12900.0 nM 4.89 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1... 12398531
Plasmodium falciparum IC50 = 13500.0 nM 4.87 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCB1... 12398531
Plasmodium falciparum IC50 = 14900.0 nM 4.83 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum FCA ... 12398531
Plasmodium falciparum IC50 = 17000.0 nM 4.77 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... 12398531
Plasmodium falciparum IC50 = 17400.0 nM 4.76 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2/I... 12398531

Literature References

PubMed DOI Target Context # Activities
12398531 10.1021/np020070e Plasmodium falciparum 12

Data from ChEMBL 36 via Core Engine