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Compound Detail

CHEMBL1256719

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CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256719
Phase Preclinical
Structure Type MOL
InChI Key YAWWQIFONIPBKT-FQEVSTJZSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

399.3
MW (Da)
5.56
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.65
QED
1
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 C20H24Cl2O4
MW 399.31
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.61

Activity Summary

IC50 6 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.2 4.98 6309.6 5
Felis catus
CHEMBL612670
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Felis catus IC50 = 50000.0 nM 4.3 In vitro inhibition of HCO3- stimulated swelling in cat cerebrocortical tissue s... 7086844

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 5
7086844 10.1021/jm00347a017 No relevant target 2
7086844 10.1021/jm00347a017 Rattus norvegicus 1
7086844 10.1021/jm00347a017 Felis catus 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine