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Compound Detail

CHEMBL3120389

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O=C(C1CC1)C(c1ccccc1F)N1C(=O)S/C(=C\c2ccc(O)c(O)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120389
Phase Preclinical
Structure Type MOL
InChI Key QZDNXDHEQFHCAA-YVLHZVERSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.99
ALogP
6
HBA
2
HBD
94.9
PSA (Ų)
0.57
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 C21H16FNO5S
MW 413.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 EC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis EC50 = 21000.0 nM 4.68 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