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Compound Detail

CHEMBL275516

CANTHARIDIC_ACID
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CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275516
Name CANTHARIDIC_ACID
Phase Preclinical
Structure Type MOL
InChI Key NMTNUQBORQILRK-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
0.73
ALogP
3
HBA
2
HBD
83.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14O5
MW 214.22
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.33

Activity Summary

IC50 10 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-threonine protein phosphatase 2A regulatory subunit
CHEMBL2669
 IC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 IC50 6.22 5.81 600.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.5571 1258.9 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-threonine protein phosphatase 2A regulatory subunit IC50 = 50.0 nM 7.3 Exogenous inhibition concentration of Serine/threonine protein phosphatase 2A (P... 11881984
Unchecked IC50 = 600.0 nM 6.22 Exogenous inhibition of Serine/threonine protein phosphatase 1 (PP1) 11881984
Plasmodium falciparum IC50 = 1258.93 nM 5.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 4000.0 nM 5.4 Compound was tested for inhibition of specific [3H]cantharidin binding to CBP. -
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
11881984 10.1021/jm010066k Unchecked 5
- 10.1016/0960-894X(96)00166-7 Unchecked 2
11881984 10.1021/jm010066k Serine-threonine protein phosphatase 2A regulatory subunit 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine