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Compound Detail

CHEMBL4227913

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O=C(Cc1ccc(OC/C=C/S(=O)(=O)c2ccccc2)cc1)Nc1cccc2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227913
Phase Preclinical
Structure Type MOL
InChI Key SPMIKGCHZCQEPD-NGYBGAFCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.78
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O4S
MW 458.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 760.0 nM 6.12 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 2
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