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Compound Detail

CHEMBL1327484

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O=C(O)CSc1ccnc2cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1327484
Phase Preclinical
Structure Type MOL
InChI Key YFWVKWISZZSPFR-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

253.7
MW (Da)
3.06
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8ClNO2S
MW 253.71
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.44

Activity Summary

IC50 5 meas. best 5.39
Kd 3 meas. best 3.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Major prion protein
CHEMBL4869
 IC50 5.39 5.39 4040.0 1
Beta-lactamase VIM-2
CHEMBL5798
 IC50 3.69 3.69 205000.0 1
Beta-lactamase VIM-2
CHEMBL5798
 Kd 3.58 3.58 264000.0 1
Metallo-beta-lactamase type 2
CHEMBL1667695
 Kd 3.1 3.1 794328.2 2
Metallo-beta-lactamase type 2
CHEMBL1667695
 IC50 2.97 2.94 1071519.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Major prion protein IC50 = 4040.0 nM 5.39 PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to... -
Beta-lactamase VIM-2 IC50 = 205000.0 nM 3.69 Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre... 26477515
Beta-lactamase VIM-2 Kd = 264000.0 nM 3.58 Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2... 26477515
Metallo-beta-lactamase type 2 Kd = 804000.0 nM 3.1 Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... 26976213
Metallo-beta-lactamase type 2 Kd = 794328.23 nM 3.1 Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... 26976213
Metallo-beta-lactamase type 2 IC50 = 1071519.31 nM 2.97 Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... 26976213
Metallo-beta-lactamase type 2 IC50 = 1238000.0 nM 2.91 Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... 26976213

Literature References

PubMed DOI Target Context # Activities
26976213 10.1016/j.bmcl.2016.03.004 Metallo-beta-lactamase type 2 6
26477515 10.1021/acs.jmedchem.5b01289 Beta-lactamase VIM-2 3
27165692 10.1021/acs.jmedchem.6b00660 OXA-48 2

Data from ChEMBL 36 via Core Engine