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Compound Detail

CHEMBL2325146

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Cc1cc(NCCN(C)C)cc(C)c1-c1cnnc(NCc2nc3cc(OCCN)ccc3s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2325146
Phase Preclinical
Structure Type MOL
InChI Key GVMOZYAEEFNRTK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.69
ALogP
10
HBA
3
HBD
114.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N8OS
MW 492.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of Escherichia coli HldE-kinase preincubated for 30 mins prior to sub... 23445125

Literature References

PubMed DOI Target Context # Activities
23445125 10.1021/jm400097h Escherichia coli 3
23445125 10.1021/jm400097h Unchecked 1

Data from ChEMBL 36 via Core Engine