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Compound Detail

CHEMBL3120381

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O=C(C1CC1)C(c1ccccc1F)N1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120381
Phase Preclinical
Structure Type MOL
InChI Key ISQDWPKOVPQLEP-ZDLGFXPLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
4.31
ALogP
6
HBA
0
HBD
72.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16FNO5S
MW 425.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

EC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis EC50 = 9000.0 nM 5.05 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... 24472146

Literature References

PubMed DOI Target Context # Activities
24472146 10.1016/j.bmcl.2014.01.007 Mycobacterium tuberculosis 4
24472146 10.1016/j.bmcl.2014.01.007 Vero 1

Data from ChEMBL 36 via Core Engine