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Compound Detail

CHEMBL3986405

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

Basic Information

ChEMBL ID CHEMBL3986405
Phase Preclinical
Structure Type MOL
InChI Key ANVCRLUHXNLHBO-HNNXBMFYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
1.90
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O3S
MW 324.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.55

Activity Summary

Ki 2 meas. best 5.04
IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6200.0 1
Unchecked
CHEMBL612545
 Ki 5.04 5.04 9120.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6200.0 nM 5.21 Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide... 27591009
Unchecked Ki = 9200.0 nM 5.04 Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... 27591009
Unchecked Ki = 9120.11 nM 5.04 Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... 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 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