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Compound Detail

CHEMBL5085398

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CCN(CC)Cc1cccc(NC(=O)CCS)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085398
Phase Preclinical
Structure Type MOL
InChI Key SXHFSCQWJQOSFO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

266.4
MW (Da)
2.79
ALogP
3
HBA
2
HBD
32.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22N2OS
MW 266.41
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.87

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BlaVIM-1
CHEMBL1255155
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 5.26 5.225 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BlaVIM-1 IC50 = 800.0 nM 6.1 Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 6500.0 nM 5.19 Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... 35188771

Literature References

PubMed DOI Target Context # Activities
35188771 10.1021/acs.jmedchem.1c01755 Unchecked 2
35188771 10.1021/acs.jmedchem.1c01755 BlaVIM-1 1
35188771 10.1021/acs.jmedchem.1c01755 No relevant target 1

Data from ChEMBL 36 via Core Engine