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Compound Detail

CHEMBL264166

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CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL264166
Phase Preclinical
Structure Type MOL
InChI Key LZXMNZWXKWSYMY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

246.1
MW (Da)
3.13
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.76
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 C11H13Cl2NO
MW 246.14
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.29

Activity Summary

IC50 9 meas. best 5.25
Ki 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.25 4.905 5600.0 4
ADMET
CHEMBL612558
 IC50 5.01 5.01 9710.0 1
Sortase A
CHEMBL5362
 IC50 4.82 4.8075 15000.0 4
Sortase A
CHEMBL5362
 Ki 4.8 4.8 15700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5600.0 nM 5.25 Inhibition of Bacillus anthracis SrtA 26280844
ADMET IC50 = 9710.0 nM 5.01 Cytotoxicity against Swiss mouse NIH/3T3 cells after 48 hrs by MTT assay 25282649
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Bacillus anthracis sortase B 17545669
Sortase A IC50 = 15000.0 nM 4.82 Inhibition of Staphylococcus aureus sortase A 17545669
Sortase A IC50 = 15000.0 nM 4.82 Inhibition of 6-His tagged Staphylococcus aureus recombinant sortase delta N24 e... 19269184
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Staphylococcus aureus SrtA after 2 hrs 26280844
Sortase A IC50 = 15000.0 nM 4.82 Inhibition of Staphylococcus aureus SrtA expressed in Escherichia coli BL21 (DE3... 34516107
Sortase A Ki = 15700.0 nM 4.8 Inhibition of Staphylococcus aureus sortase A 17545669
Sortase A IC50 = 16910.0 nM 4.77 Inhibition of Staphylococcus aureus sortase A using dabcyl-QALPETGEE-edans as su... 25282649
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of Bacillus anthracis sortase C 17545669

Literature References

PubMed DOI Target Context # Activities
17545669 10.1074/jbc.m701857200 Sortase A 7
17545669 10.1074/jbc.m701857200 Unchecked 3
26280844 10.1021/acs.jmedchem.5b00779 Unchecked 2
17545669 10.1074/jbc.m701857200 Papain 1
19269184 10.1016/j.bmc.2009.02.008 Sortase A 1
25282649 10.1016/j.bmc.2014.09.011 Sortase A 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus aureus 1
25282649 10.1016/j.bmc.2014.09.011 Staphylococcus epidermidis 1
25282649 10.1016/j.bmc.2014.09.011 Escherichia coli 1
25282649 10.1016/j.bmc.2014.09.011 ADMET 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1

Data from ChEMBL 36 via Core Engine