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Compound Detail

CHEMBL3127032

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COc1ccc(-c2cc(NC(=O)c3ccc(-c4ccccc4)cc3)c(C(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127032
Phase Preclinical
Structure Type MOL
InChI Key ZIHSJXVOKBJUPT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
6.04
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19NO4S
MW 429.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9000.0 nM 5.05 Inhibition of Escherichia coli RNAP assessed as incorporation of [5,6-3H]UTP pre... 24589489

Literature References

PubMed DOI Target Context # Activities
24589489 10.1016/j.ejmech.2014.02.014 Unchecked 2

Data from ChEMBL 36 via Core Engine