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Compound Detail

CHEMBL402040

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COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402040
Phase Preclinical
Structure Type MOL
InChI Key ZFOQLSACIVWGHD-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
4.66
ALogP
6
HBA
3
HBD
86.5
PSA (Ų)
0.49
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 C24H23N3O4S
MW 449.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AMP-binding enzyme family protein
CHEMBL3308969
 IC50 6.3 6.3 500.0 1
Yersinia pestis
CHEMBL614597
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AMP-binding enzyme family protein IC50 = 500.0 nM 6.3 Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl grou... 18394884
Yersinia pestis IC50 = 600.0 nM 6.22 Antimicrobial activity against Yersinia pestis KIM6-2082.1+ in presence of iron ... 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 4
18394884 10.1016/j.bmcl.2008.03.025 Unchecked 2
18394884 10.1016/j.bmcl.2008.03.025 AMP-binding enzyme family protein 2
18394884 10.1016/j.bmcl.2008.03.025 HeLa 1

Data from ChEMBL 36 via Core Engine