Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL256128

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256128
Phase Preclinical
Structure Type MOL
InChI Key XUUKOWGPQSYKBO-FQEVSTJZSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
4.37
ALogP
7
HBA
4
HBD
106.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O5S
MW 465.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.43

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yersinia pestis
CHEMBL614597
 IC50 6.7 6.7 200.0 1
AMP-binding enzyme family protein
CHEMBL3308969
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yersinia pestis IC50 = 200.0 nM 6.7 Antimicrobial activity against Yersinia pestis KIM6-2082.1+ in presence of iron ... 18394884
AMP-binding enzyme family protein IC50 = 1000.0 nM 6.0 Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl grou... 18394884

Literature References

PubMed DOI Target Context # Activities
18394884 10.1016/j.bmcl.2008.03.025 Yersinia pestis 6
18394884 10.1016/j.bmcl.2008.03.025 Mycobacterium tuberculosis 5
18394884 10.1016/j.bmcl.2008.03.025 AMP-binding enzyme family protein 2
18394884 10.1016/j.bmcl.2008.03.025 Unchecked 2
18394884 10.1016/j.bmcl.2008.03.025 HeLa 1

Data from ChEMBL 36 via Core Engine