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Compound Detail

CHEMBL404040

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COc1ccc(NC(=S)N2N=C(c3ccc(O)cc3O)C[C@H]2c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404040
Phase Preclinical
Structure Type MOL
InChI Key FFTLDDJXCOXDAJ-NRFANRHFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.36
ALogP
6
HBA
4
HBD
97.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4S
MW 435.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Yersinia pestis
CHEMBL614597
 IC50 6.4 6.4 400.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Yersinia pestis IC50 = 400.0 nM 6.4 Antimicrobial activity against Yersinia pestis KIM6-2082.1+ in presence of iron ... 18394884
Mycobacterium tuberculosis IC50 = 63000.0 nM 4.2 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv in presence ... 18394884

Literature References

PubMed DOI Target Context # Activities
18394884 10.1016/j.bmcl.2008.03.025 Mycobacterium tuberculosis 6
18394884 10.1016/j.bmcl.2008.03.025 Yersinia pestis 6
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