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Compound Detail

CHEMBL3577620

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C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=N)NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)C(C)(C)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577620
Phase Preclinical
Structure Type MOL
InChI Key YHYHZLQWOPZYLB-BRHDICNJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

695.9
MW (Da)
3.51
ALogP
10
HBA
6
HBD
189.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H61N5O9
MW 695.90
Aromatic Rings 0
Heavy Atoms 49
NP-Likeness 0.92

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chitinase B
CHEMBL5348
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chitinase B IC50 = 36.0 nM 7.44 Inhibition of Serratia marcescens chitinase ChiB assessed as reduction in chitin... 26030312

Literature References

PubMed DOI Target Context # Activities
26030312 10.1021/acs.jmedchem.5b00175 Staphylococcus aureus 10
26030312 10.1021/acs.jmedchem.5b00175 Pseudomonas aeruginosa 2
26030312 10.1021/acs.jmedchem.5b00175 Enterococcus faecalis 2
26030312 10.1021/acs.jmedchem.5b00175 Chitinase B 1
26030312 10.1021/acs.jmedchem.5b00175 Acinetobacter calcoaceticus 1
26030312 10.1021/acs.jmedchem.5b00175 Staphylococcus epidermidis 1
26030312 10.1021/acs.jmedchem.5b00175 Micrococcus luteus 1
26030312 10.1021/acs.jmedchem.5b00175 Enterococcus faecium 1
26030312 10.1021/acs.jmedchem.5b00175 Escherichia coli 1
26030312 10.1021/acs.jmedchem.5b00175 Citrobacter freundii 1
26030312 10.1021/acs.jmedchem.5b00175 Klebsiella pneumoniae 1
26030312 10.1021/acs.jmedchem.5b00175 Proteus mirabilis 1
26030312 10.1021/acs.jmedchem.5b00175 Proteus vulgaris 1
26030312 10.1021/acs.jmedchem.5b00175 Morganella morganii 1
26030312 10.1021/acs.jmedchem.5b00175 Serratia marcescens 1
26030312 10.1021/acs.jmedchem.5b00175 Enterobacter cloacae 1
26030312 10.1021/acs.jmedchem.5b00175 Klebsiella aerogenes 1

Data from ChEMBL 36 via Core Engine