Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL428650

ENDOTHALL
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@@H]1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428650
Name ENDOTHALL
Phase Preclinical
Structure Type MOL
InChI Key GXEKYRXVRROBEV-FBXFSONDSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

186.2
MW (Da)
-0.05
ALogP
3
HBA
2
HBD
83.8
PSA (Ų)
0.63
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 C8H10O5
MW 186.16
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.68

Activity Summary

IC50 10 meas. best 7.3
Ki 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.3 6.212 50.0 5
Tissue factor pathway inhibitor 2
CHEMBL6066240
 IC50 5.51 5.51 3100.0 1
Unchecked
CHEMBL612545
 Ki 5.4 5.17 4000.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.11 4.9525 7800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 50.0 nM 7.3 Compound was tested for inhibition of specific [3H]cantharidin binding to CBP: R... -
Unchecked IC50 = 90.0 nM 7.05 Inhibition of human PP2A expressed in Escherichia coli BL21 20888768
Unchecked IC50 = 970.0 nM 6.01 Inhibition of bovine brain PP2A assessed as dephosphorylation of substrate using... 33454654
Tissue factor pathway inhibitor 2 IC50 = 3100.0 nM 5.51 Inhibition of His-tagged PP5 (169 to 499 residues) (unknown origin) expressed in... 39136241
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of human PP1 expressed in Escherichia coli BL21 20888768
Unchecked Ki = 4000.0 nM 5.4 The compound was tested for the inhibition of Protein phosphatase-1 (PP1) -
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of PP1 (unknown origin) 33454654
Plasmodium falciparum IC50 = 7800.0 nM 5.11 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 19299148
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked Ki = 11500.0 nM 4.94 Inhibition of Protein phosphatase 2B -
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
33454654 10.1016/j.bmc.2021.116012 Unchecked 4
19734910 10.1038/nchembio.215 Plasmodium falciparum 3
- 10.1016/0960-894X(96)00166-7 Unchecked 2
- 10.1016/S0960-894X(97)00141-8 Unchecked 2
20888768 10.1016/j.bmcl.2010.09.004 Unchecked 2
19299148 10.1016/j.bmc.2009.02.050 Plasmodium falciparum 1
17417631 10.1038/nchembio873 Unchecked 1
33454654 10.1016/j.bmc.2021.116012 ADMET 1
39136241 10.1021/acs.jmedchem.4c01304 Tissue factor pathway inhibitor 2 1

Data from ChEMBL 36 via Core Engine