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Compound Detail

CHEMBL4780207

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O=C(Nc1ccc(I)cc1C(=O)O)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780207
Phase Preclinical
Structure Type MOL
InChI Key ZIKDLJLNDVGPMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.1
MW (Da)
4.26
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9F3INO3
MW 435.14
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.57

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.16 4.16 69000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 69000.0 nM 4.16 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