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Compound Detail

CHEMBL2170248

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COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170248
Phase Preclinical
Structure Type MOL
InChI Key BEDYPXZLBGYYGV-UHFFFAOYSA-N

Known Names

BAS 11215764
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

353.4
MW (Da)
2.35
ALogP
8
HBA
2
HBD
95.9
PSA (Ų)
0.75
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 C18H19N5O3
MW 353.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 3500.0 nM 5.46 Inhibition of recombinant human myeloperoxidase assessed as taurine chloramine p... 22793255

Literature References

PubMed DOI Target Context # Activities
22793255 10.1021/jm3007245 Myeloperoxidase 7

Data from ChEMBL 36 via Core Engine