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Compound Detail

CHEMBL255731

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O=C1C=C(Oc2ccccc2)C(=O)c2cc3ccccc3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL255731
Phase Preclinical
Structure Type MOL
InChI Key SNFGSUFKGZIGPH-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
4.18
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.71
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 C20H12O3
MW 300.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.56

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.3 7.3 50.0 2
Unchecked
CHEMBL612545
 IC50 6.68 5.6367 210.0 3
Leishmania donovani
CHEMBL367
 IC50 6.47 6.1633 340.0 3
L6
CHEMBL614793
 IC50 6.0 6.0 990.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.33 5.33 4660.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 50.0 nM 7.3 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... 18353643
Trypanosoma brucei rhodesiense IC50 = 50.0 nM 7.3 Antitrypanosomal activity against trypomastigote form of Trypanosoma brucei rhod... 23153330
Unchecked IC50 = 210.0 nM 6.68 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma cruzi ... 18353643
Leishmania donovani IC50 = 340.0 nM 6.47 Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 amastigotes ... 18353643
Leishmania donovani IC50 = 340.0 nM 6.47 Antitrypanosomal activity against axenic amastigote form of Leishmania donovani ... 23153330
L6 IC50 = 1000.0 nM 6.0 Cytotoxicity against rat L6 cells 18353643
L6 IC50 = 990.0 nM 6.0 Cytotoxicity against rat L6 cells assessed as growth inhibition after 72 hrs by ... 23153330
Leishmania donovani IC50 = 2810.0 nM 5.55 Antitrypanosomal activity against promastigote form of Leishmania donovani MHOM/... 23153330
Unchecked IC50 = 2940.0 nM 5.53 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Leishmania donovan... 18353643
Trypanosoma cruzi IC50 = 4660.0 nM 5.33 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes by m... 18353643
Trypanosoma cruzi IC50 = 4660.0 nM 5.33 Antitrypanosomal activity against intracellular amastigote form of Trypanosoma c... 23153330
Unchecked IC50 = 20000.0 nM 4.7 Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma brucei... 18353643

Literature References

PubMed DOI Target Context # Activities
23153330 10.1021/jm301112z Leishmania donovani 5
23153330 10.1021/jm301112z Unchecked 4
18353643 10.1016/j.bmcl.2008.03.009 Unchecked 3
18353643 10.1016/j.bmcl.2008.03.009 Trypanosoma brucei rhodesiense 1
18353643 10.1016/j.bmcl.2008.03.009 Trypanosoma cruzi 1
18353643 10.1016/j.bmcl.2008.03.009 Leishmania donovani 1
18353643 10.1016/j.bmcl.2008.03.009 L6 1
23153330 10.1021/jm301112z Trypanothione reductase 1
23153330 10.1021/jm301112z L6 1
23153330 10.1021/jm301112z Trypanosoma cruzi 1
23153330 10.1021/jm301112z Trypanosoma brucei rhodesiense 1
26237241 10.1021/acs.jmedchem.5b00748 Unchecked 1

Data from ChEMBL 36 via Core Engine