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Compound Detail

CHEMBL3604098

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COc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604098
Phase Preclinical
Structure Type MOL
InChI Key CSKBSJLDJMVKOU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
4.19
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14O4
MW 330.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.54

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L6
CHEMBL614793
 IC50 6.62 6.62 240.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.42 6.42 380.0 1
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 5.85 5.85 1410.0 1
IGROV-1
CHEMBL613984
 IC50 5.64 5.64 2310.0 1
Leishmania donovani
CHEMBL367
 IC50 5.59 5.59 2550.0 1
HT-29
CHEMBL384
 IC50 5.42 5.42 3830.0 1
Unchecked
CHEMBL612545
 IC50 4.81 4.81 15600.0 1
ADMET
CHEMBL612558
 IC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 IC50 = 240.0 nM 6.62 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 26237241
Trypanosoma brucei rhodesiense IC50 = 380.0 nM 6.42 Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... 26237241
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 1410.0 nM 5.85 Inhibition of recombinant human GAPDH assessed as oxidative phosphorylation of D... 26237241
IGROV-1 IC50 = 2310.0 nM 5.64 Cytotoxicity against human IGROV1 cells after 24 hrs by MTT assay 26237241
Leishmania donovani IC50 = 2550.0 nM 5.59 Antitrypanosomal activity against amastigotes of Leishmania donovani MHOM/ET/67/... 26237241
HT-29 IC50 = 3830.0 nM 5.42 Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay 26237241
Unchecked IC50 = 15600.0 nM 4.81 Inhibition of recombinant Trypanosoma brucei GAPDH assessed as oxidative phospho... 26237241
ADMET IC50 = 17100.0 nM 4.77 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