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Compound Detail

CHEMBL4224731

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O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Oc1ccc(C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4224731
Phase Preclinical
Structure Type MOL
InChI Key XCILDZYHCQRTPV-CGOBSMCZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.86
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28O5S
MW 476.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 5.22 5.22 6040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 6040.0 nM 5.22 Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms asses... 29609908

Literature References

PubMed DOI Target Context # Activities
29609908 10.1016/j.bmcl.2018.03.039 Trypanosoma brucei 1
29609908 10.1016/j.bmcl.2018.03.039 HepG2 1
29609908 10.1016/j.bmcl.2018.03.039 Rhodesain 1

Data from ChEMBL 36 via Core Engine