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Compound Detail

CHEMBL1208264

ARTELINIC ACID
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C[C@@H]1[C@H](OCc2ccc(C(=O)O)cc2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1208264
Name ARTELINIC ACID
Phase Preclinical
Structure Type MOL
InChI Key UVNHKOOJXSALHN-LBIQBRDBSA-N
2
Targets
14
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30O7
MW 418.49
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 2.57

Activity Summary

IC50 14 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.48 7.8767 3.3 12
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.79 4.79 16100.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 13.11 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 3.3 nM 8.48 In vitro inhibitory activity against chloroquine-resistant Plasmodium falciparum... 12139444
Plasmodium falciparum IC50 = 4.37 nM 8.36 Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 5.66 nM 8.25 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 s... 19435664
Plasmodium falciparum IC50 = 9.73 nM 8.01 In vitro inhibitory activity against chloroquine-sensitive Plasmodium falciparum... 12139444
Plasmodium falciparum IC50 = 9.81 nM 8.01 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 11.08 nM 7.96 Antimalarial activity against Plasmodium falciparum TM91C235 assessed as inhibit... 20350946
Plasmodium falciparum IC50 = 22.75 nM 7.64 Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 23.3 nM 7.63 Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 23.64 nM 7.63 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 24.55 nM 7.61 Antimalarial activity against Plasmodium falciparum TM91C235 assessed as inhibit... 20350946
Plasmodium falciparum IC50 = 34.0 nM 7.47 Antimalarial activity against Plasmodium falciparum D6 assessed as inhibition of... 20350946
Plasmodium falciparum IC50 = 33.72 nM 7.47 Antimalarial activity against Plasmodium falciparum TM91C235 assessed as inhibit... 20350946
NON-PROTEIN TARGET IC50 = 16100.0 nM 4.79 Cytotoxicity against mouse Ehrlich Ascites carcinoma by trypan blue exclusion as... 17618015
NON-PROTEIN TARGET IC50 = 16100.0 nM 4.79 Cytotoxicity against mouse EAC after 3 days by MTT assay 8350087

Literature References

PubMed DOI Target Context # Activities
20421397 10.1128/aac.01421-09 Plasmodium falciparum 50
20350946 10.1128/aac.00947-09 Plasmodium falciparum 32
12620083 10.1021/jm020461q Mus musculus 6
11543673 10.1021/jm0102396 Mus musculus 4
1431937 10.1021/np50086a018 Plasmodium knowlesi 3
3669021 10.1021/jm00394a037 Mus musculus 3
3669021 10.1021/jm00394a037 Plasmodium falciparum 2
19435664 10.1016/j.bmcl.2009.04.100 Unchecked 2
8350087 10.1021/np50096a007 NON-PROTEIN TARGET 2
17618015 10.1016/j.ejmech.2007.04.019 NON-PROTEIN TARGET 2
9135037 10.1021/jm9607919 Plasmodium falciparum 2
12383020 10.1021/jm020244p Plasmodium falciparum 2
12773055 10.1021/jm020584a Mus musculus 2
12190305 10.1021/jm020210h Plasmodium berghei 2
12139444 10.1021/jm020891g Plasmodium falciparum 2
2657065 10.1021/jm00126a017 Plasmodium falciparum 2
7877142 10.1021/jm00005a004 Plasmodium falciparum 2
12383020 10.1021/jm020244p ADMET 1
1431937 10.1021/np50086a018 Mus musculus 1
8350087 10.1021/np50096a007 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine