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Compound Detail

CHEMBL2335726

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CC(C)=CCCC1(C)C=Cc2ccc(O)c(C(=O)/C=C/c3ccc(O)c(C=O)c3)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2335726
Phase Preclinical
Structure Type MOL
InChI Key HHBPVIQEBAKBIZ-JXMROGBWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.72
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26O5
MW 418.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 2.20

Activity Summary

IC50 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.08 7.05 84.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 84.21 nM 7.08 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 23270565
Plasmodium falciparum IC50 = 94.73 nM 7.02 Antimalarial activity against schizont stage of chloroquine-sensitive Plasmodium... 23270565

Literature References

PubMed DOI Target Context # Activities
23270565 10.1021/jm300588j Plasmodium falciparum 4
23270565 10.1021/jm300588j Plasmodium yoelii 2
23270565 10.1021/jm300588j Unchecked 2
23270565 10.1021/jm300588j ADMET 1

Data from ChEMBL 36 via Core Engine