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Compound Detail

CHEMBL2282513

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COc1c(OC)c(OC(C)=O)c2c(OC(C)=O)cc(OC(C)=O)c(OC(C)=O)c2c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2282513
Phase Preclinical
Structure Type MOL
InChI Key URYUICQSNYSVGC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.70
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FO10
MW 438.36
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 8.41 8.41 3.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 3.9 nM 8.41 Antitubercular activity against Mycobacterium tuberculosis H37Rv by BACTEC metho... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9731-0 Mycobacterium tuberculosis 2

Data from ChEMBL 36 via Core Engine