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Compound Detail

CHEMBL3930292

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O=C(OCCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3930292
Phase Preclinical
Structure Type MOL
InChI Key KUWLHSSIHRTCQU-IBGZPJMESA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.17
ALogP
7
HBA
0
HBD
102.9
PSA (Ų)
0.47
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 C21H24N2O6S
MW 432.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 6.66
Ki 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.04 7.04 91.0 2
Unchecked
CHEMBL612545
 IC50 6.66 6.66 220.0 1
Outer membrane protein MIP
CHEMBL1667669
 IC50 5.59 5.585 2570.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 91.0 nM 7.04 Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... 27591009
Unchecked Ki = 91.2 nM 7.04 Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... 27591009
Unchecked IC50 = 220.0 nM 6.66 Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide... 27591009
Outer membrane protein MIP IC50 = 2570.4 nM 5.59 Inhibition of Mip PPIase activity in Legionella pneumophila 27591009
Outer membrane protein MIP IC50 = 2600.0 nM 5.58 Inhibition of Mip PPIase activity in Legionella pneumophila 27591009

Literature References

PubMed DOI Target Context # Activities
27591009 10.1016/j.bmc.2016.08.025 Unchecked 5
27591009 10.1016/j.bmc.2016.08.025 Outer membrane protein MIP 3
27591009 10.1016/j.bmc.2016.08.025 ADMET 2
27591009 10.1016/j.bmc.2016.08.025 Mus musculus 1
27591009 10.1016/j.bmc.2016.08.025 No relevant target 1

Data from ChEMBL 36 via Core Engine