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Compound Detail

CHEMBL2236631

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O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236631
Phase Preclinical
Structure Type MOL
InChI Key YRXIZOPHHNNLIT-VCHYOVAHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.33
ALogP
3
HBA
2
HBD
70.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O
MW 264.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of rat bone marrow myeloperoxidase using H2O2 as substrate after 20 m... 32278712

Literature References

PubMed DOI Target Context # Activities
32278712 10.1016/j.bmc.2020.115470 Unchecked 2
32278712 10.1016/j.bmc.2020.115470 No relevant target 2
- 10.1007/s00044-011-9662-9 Coxsackievirus B4 2
- 10.1007/s00044-011-9662-9 Human alphaherpesvirus 1 2
- 10.1007/s00044-011-9662-9 Vesicular stomatitis virus 1
- 10.1007/s00044-011-9662-9 Human immunodeficiency virus 1 1
- 10.1007/s00044-011-9662-9 Human immunodeficiency virus 2 1
32278712 10.1016/j.bmc.2020.115470 Acetylcholinesterase 1
- 10.1007/s00044-011-9662-9 Human alphaherpesvirus 2 1
- 10.1007/s00044-011-9662-9 Vaccinia virus 1
- 10.1007/s00044-011-9662-9 HEL 1
- 10.1007/s00044-011-9662-9 HeLa 1
- 10.1007/s00044-011-9662-9 Escherichia coli 1
- 10.1007/s00044-011-9662-9 Respiratory syncytial virus 1
- 10.1007/s00044-011-9662-9 Human respirovirus 3 1
- 10.1007/s00044-011-9662-9 Mammalian orthoreovirus 1 1
- 10.1007/s00044-011-9662-9 Sindbis virus 1
- 10.1007/s00044-011-9662-9 Punta Toro virus 1
- 10.1007/s00044-011-9662-9 Vero 1
- 10.1007/s00044-011-9662-9 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine