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Compound Detail

CHEMBL3810052

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CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3810052
Phase Preclinical
Structure Type MOL
InChI Key ORJNOEGNHCCBHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.55
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4OS
MW 366.49
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL1667695
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 IC50 = 150.0 nM 6.82 Inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Es... 27096051

Literature References

PubMed DOI Target Context # Activities
27096051 10.1021/acsmedchemlett.5b00495 Metallo-beta-lactamase type 2 2
27096051 10.1021/acsmedchemlett.5b00495 Unchecked 2

Data from ChEMBL 36 via Core Engine