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Compound Detail

CHEMBL4753981

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Nc1cc(Cc2ccccc2)c2nn[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753981
Phase Preclinical
Structure Type MOL
InChI Key SGFFXIGIHATQNC-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
1.53
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N5
MW 225.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.37

Activity Summary

IC50 10 meas. best 7.6
Kd 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 7.6 6.8683 25.0 6
Eosinophil peroxidase
CHEMBL2438
 IC50 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 Kd 7.5 7.5 32.0 1
Thyroid peroxidase
CHEMBL1839
 IC50 5.66 5.66 2200.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.18 5.18 6600.0 1
Myeloperoxidase
CHEMBL2440
 IC50 5.02 5.02 9500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10789.48 ng.hr.mL-1 Mus musculus
Cmax 13000.0 nM Mus musculus
Fu 0.17 - Homo sapiens
Fu 0.36 - Mus musculus
Ka 25.0 10^3/M.s Homo sapiens
T1/2 100.0 hr -
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 25.0 nM 7.6 Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM ... 33007547
Eosinophil peroxidase IC50 = 32.0 nM 7.5 Inhibition of human EPX bromination activity using tyrosine as substrate by meas... 33007547
Unchecked Kd = 32.0 nM 7.5 Binding affinity to human neutrophil MPO delta (1-95) measured for 5 mins by SPR... 33007547
Myeloperoxidase IC50 = 43.0 nM 7.37 Inhibition of recombinant human MPO incubated for 10 mins by amplex red dye base... 33007547
Myeloperoxidase IC50 = 55.0 nM 7.26 MPO Chlorination Assay (APF Assay): MPO chlorination activity was measured in 10... -
Myeloperoxidase IC50 = 55.0 nM 7.26 MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measure... -
Myeloperoxidase IC50 = 80.0 nM 7.1 Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM ... 33007547
Thyroid peroxidase IC50 = 2200.0 nM 5.66 Inhibition of TPO (unknown origin) using 3-iodo tyrosine as substrate incubated ... 33007547
Cytochrome P450 3A4 IC50 = 6600.0 nM 5.18 Inhibition of CYP3A4 (unknown origin) 33007547
Myeloperoxidase IC50 = 9500.0 nM 5.02 Inhibition of PMA-induced MPO in mouse Neutrophil incubated for 3 mins by lumino... 33007547
Myeloperoxidase IC50 = 24000.0 nM 4.62 Inhibition of PMA-induced MPO in human Neutrophil incubated for 3 mins by lumino... 33007547

Literature References

PubMed DOI Target Context # Activities
33007547 10.1016/j.bmc.2020.115723 ADMET 12
33007547 10.1016/j.bmc.2020.115723 Unchecked 6
33007547 10.1016/j.bmc.2020.115723 Myeloperoxidase 5
33007547 10.1016/j.bmc.2020.115723 Methylated-DNA--protein-cysteine methyltransferase 1
33007547 10.1016/j.bmc.2020.115723 Cytochrome P450 1A2 1
33007547 10.1016/j.bmc.2020.115723 Cytochrome P450 2B6 1
33007547 10.1016/j.bmc.2020.115723 Cytochrome P450 2C8 1
33007547 10.1016/j.bmc.2020.115723 Cytochrome P450 2D6 1
33007547 10.1016/j.bmc.2020.115723 Cytochrome P450 3A4 1
33007547 10.1016/j.bmc.2020.115723 Eosinophil peroxidase 1
33007547 10.1016/j.bmc.2020.115723 Thyroid peroxidase 1
33007547 10.1016/j.bmc.2020.115723 No relevant target 1

Data from ChEMBL 36 via Core Engine