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Compound Detail

CHEMBL4228375

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O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Oc1ccc2cc(Br)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228375
Phase Preclinical
Structure Type MOL
InChI Key UYVBZAXQMQNILR-AYSLTRBKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

537.4
MW (Da)
6.12
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21BrO5S
MW 537.43
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 5.66 5.66 2180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 2180.0 nM 5.66 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