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Compound Detail

CHEMBL479693

NITIDANIN
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COc1cc([C@@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@H]2CO)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479693
Name NITIDANIN
Phase Preclinical
Structure Type MOL
InChI Key AZTAGXIJLPKJOR-BJUCQYRTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.30
ALogP
8
HBA
3
HBD
106.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O8
MW 404.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.86

Activity Summary

IC50 2 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.74 4.705 18400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 18400.0 nM 4.74 Antimalarial activity against Plasmodium falciparum W2 by [3H]hypoxanthine uptak... 16562832
Plasmodium falciparum IC50 = 21200.0 nM 4.67 Antimalarial activity against Plasmodium falciparum D6 by [3H]hypoxanthine uptak... 16562832

Literature References

PubMed DOI Target Context # Activities
16562832 10.1021/np050313d Plasmodium falciparum 2
16562832 10.1021/np050313d Unchecked 2
16562832 10.1021/np050313d KB 1

Data from ChEMBL 36 via Core Engine