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Compound Detail

CHEMBL4792568

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CC(C)(C)OC(=O)Nc1ccc(Br)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792568
Phase Preclinical
Structure Type MOL
InChI Key XRMSYCMCKRUWJD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.1
MW (Da)
3.49
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14BrNO4
MW 316.15
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 3.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 3.33 3.33 470000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 470000.0 nM 3.33 Inhibition of Mycobacterium tuberculosis His6-tagged MabA expressed in Escherich... 32505086

Literature References

PubMed DOI Target Context # Activities
32505086 10.1016/j.ejmech.2020.112440 Unchecked 2

Data from ChEMBL 36 via Core Engine