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Compound Detail

CHEMBL45038

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COc1cc(C(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45038
Phase Preclinical
Structure Type MOL
InChI Key LWPZEFZDJKOBNB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
2.15
ALogP
9
HBA
0
HBD
94.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O7
MW 450.45
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3400.0 nM 5.47 In vitro antimalarial activity against human malaria parasite, P falciparum (Vie... 2033589

Literature References

PubMed DOI Target Context # Activities
2033589 10.1021/jm00109a016 Unchecked 1

Data from ChEMBL 36 via Core Engine