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Compound Detail

CHEMBL1795657

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COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795657
Phase Preclinical
Structure Type MOL
InChI Key QSEBCKASPDVNEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
1.55
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N4O4S
MW 390.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.75 5.75 1800.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.717 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 1800.0 nM 5.75 Antitrypanosomal activity against Trypanosoma brucei brucei 21507639

Literature References

PubMed DOI Target Context # Activities
21507639 10.1016/j.bmcl.2011.03.097 MDCK 3
21507639 10.1016/j.bmcl.2011.03.097 Trypanosoma brucei brucei 2
21507639 10.1016/j.bmcl.2011.03.097 ADMET 1

Data from ChEMBL 36 via Core Engine