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Compound Detail

CHEMBL4098162

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CC(C)NCC(=O)c1nc2cc(F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098162
Phase Preclinical
Structure Type MOL
InChI Key XJBUYTYLXGHQSM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
1.88
ALogP
3
HBA
2
HBD
57.8
PSA (Ų)
0.80
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 C12H14FN3O
MW 235.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 130.0 nM 6.89 Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... 28671460

Literature References

PubMed DOI Target Context # Activities
28671460 10.1021/acs.jmedchem.7b00285 Myeloperoxidase 5
28671460 10.1021/acs.jmedchem.7b00285 NHDF 1
28671460 10.1021/acs.jmedchem.7b00285 Lactoperoxidase 1
28671460 10.1021/acs.jmedchem.7b00285 Unchecked 1

Data from ChEMBL 36 via Core Engine