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Compound Detail

CHEMBL1214486

ORHALQUINONE
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CC1=CCCC2(C)C1=C(O)C(=O)c1cc3c(cc12)C(=O)C=CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214486
Name ORHALQUINONE
Phase Preclinical
Structure Type MOL
InChI Key QDENTZCNQRGGAZ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
3.63
ALogP
4
HBA
1
HBD
71.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H16O4
MW 320.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.80

Activity Summary

IC50 10 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 2
Protein farnesyltransferase
CHEMBL2094108
 IC50 6.39 6.39 410.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.04 5.0 9200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy... 20634081
Unchecked IC50 = 400.0 nM 6.4 Inhibition of Saccharomyces cerevisiae FTase after 15 mins by fluorimetric analy... 21256013
Protein farnesyltransferase IC50 = 410.0 nM 6.39 Inhibition of human FTase after 15 mins by fluorimetric analysis 20634081
Protein farnesyltransferase IC50 = 410.0 nM 6.39 Inhibition of human FTase after 15 mins by fluorimetric analysis 21256013
Plasmodium falciparum IC50 = 9220.0 nM 5.04 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... 20634081
Plasmodium falciparum IC50 = 9200.0 nM 5.04 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1... 21256013
Plasmodium falciparum IC50 = 10940.0 nM 4.96 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 20634081
Plasmodium falciparum IC50 = 10900.0 nM 4.96 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... 21256013

Literature References

PubMed DOI Target Context # Activities
20634081 10.1016/j.bmc.2010.06.066 Plasmodium falciparum 2
20634081 10.1016/j.bmc.2010.06.066 ADMET 2
21256013 10.1016/j.bmcl.2010.12.056 Plasmodium falciparum 2
20634081 10.1016/j.bmc.2010.06.066 Phospholipase A2 1
20634081 10.1016/j.bmc.2010.06.066 Unchecked 1
20634081 10.1016/j.bmc.2010.06.066 Protein farnesyltransferase 1
20634081 10.1016/j.bmc.2010.06.066 Vero 1
21256013 10.1016/j.bmcl.2010.12.056 Phospholipase A2 1
21256013 10.1016/j.bmcl.2010.12.056 Unchecked 1
21256013 10.1016/j.bmcl.2010.12.056 Protein farnesyltransferase 1
21256013 10.1016/j.bmcl.2010.12.056 Vero 1

Data from ChEMBL 36 via Core Engine