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Compound Detail

CHEMBL3115917

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CN(C)c1ccc(/C=C2/C(=O)NC(=S)N(Cc3ccco3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115917
Phase Preclinical
Structure Type MOL
InChI Key VWZFRPBEGQPUFS-GDNBJRDFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.17
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O3S
MW 355.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.63

Activity Summary

IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 5900.0 nM 5.23 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775

Literature References

PubMed DOI Target Context # Activities
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1

Data from ChEMBL 36 via Core Engine