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

CHEMBL3604105

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=C1C(Oc2ccccc2)=CC(=O)c2c(O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604105
Phase Preclinical
Structure Type MOL
InChI Key WZBCXTKFUCDQMF-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.2
MW (Da)
2.73
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10O4
MW 266.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.08

Activity Summary

IC50 8 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L6
CHEMBL614793
 IC50 6.58 6.58 260.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 5.62 5.62 2410.0 1
HT-29
CHEMBL384
 IC50 5.62 5.62 2420.0 1
IGROV-1
CHEMBL613984
 IC50 5.6 5.6 2520.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.35 5.35 4430.0 1
Leishmania donovani
CHEMBL367
 IC50 5.08 5.08 8410.0 1
Unchecked
CHEMBL612545
 IC50 4.94 4.94 11600.0 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 15010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 IC50 = 260.0 nM 6.58 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 26237241
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 2410.0 nM 5.62 Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D... 26237241
HT-29 IC50 = 2420.0 nM 5.62 Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay 26237241
IGROV-1 IC50 = 2520.0 nM 5.6 Cytotoxicity against human IGROV1 cells after 24 hrs by MTT assay 26237241
Trypanosoma brucei rhodesiense IC50 = 4430.0 nM 5.35 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 26237241
Leishmania donovani IC50 = 8410.0 nM 5.08 Antitrypanosomal activity against amastigotes of Leishmania donovani MHOM/ET/67/... 26237241
Unchecked IC50 = 11600.0 nM 4.94 Inhibition of recombinant Trypanosoma brucei GAPDH assessed as oxidative phospho... 26237241
ADMET IC50 = 15010.0 nM 4.82 Cytotoxicity against HDF after 24 hrs by MTT assay 26237241

Literature References

PubMed DOI Target Context # Activities
26237241 10.1021/acs.jmedchem.5b00748 Unchecked 8
26237241 10.1021/acs.jmedchem.5b00748 IGROV-1 2
26237241 10.1021/acs.jmedchem.5b00748 HT-29 2
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma brucei rhodesiense 1
26237241 10.1021/acs.jmedchem.5b00748 Trypanosoma cruzi 1
26237241 10.1021/acs.jmedchem.5b00748 Leishmania donovani 1
26237241 10.1021/acs.jmedchem.5b00748 L6 1
26237241 10.1021/acs.jmedchem.5b00748 Glyceraldehyde-3-phosphate dehydrogenase 1
26237241 10.1021/acs.jmedchem.5b00748 ADMET 1

Data from ChEMBL 36 via Core Engine