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Compound Detail

CHEMBL581893

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COc1ccc2c(C)nc(NC(=N)N)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL581893
Phase Preclinical
Structure Type MOL
InChI Key ZJBMSSBTCGJZEE-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.25
ALogP
4
HBA
3
HBD
96.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H13N5O
MW 231.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.00

Activity Summary

IC50 5 meas. best 7.36
EC50 3 meas. best 6.38
Kd 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myeloperoxidase
CHEMBL2439
 IC50 7.36 6.1467 44.0 3
Plasmodium falciparum
CHEMBL364
 EC50 6.38 6.185 417.0 2
Lactoperoxidase
CHEMBL2295561
 IC50 5.5 5.5 3200.0 1
NHDF
CHEMBL614200
 IC50 4.77 4.77 17000.0 1
Internal ribosome entry site (IRES)
CHEMBL612412
 Kd 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myeloperoxidase IC50 = 44.0 nM 7.36 Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... 28671460
Myeloperoxidase IC50 = 90.0 nM 7.05 Inhibition of recombinant MPO (unknown origin) assessed as reduction in LDL oxid... 28671460
Plasmodium falciparum EC50 = 417.0 nM 6.38 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1016.0 nM 5.99 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Lactoperoxidase IC50 = 3200.0 nM 5.5 Inhibition of bovine milk LPO assessed as reduction in NaOSCN production in pres... 28671460
NHDF IC50 = 17000.0 nM 4.77 Cytotoxicity against NHDF assessed as reduction in cell viability after 72 hrs b... 28671460
Internal ribosome entry site (IRES) Kd = 88000.0 nM 4.06 Binding affinity to HCV IRES subdomain IIa RNA assessed as dissociation constant... 38784459
Myeloperoxidase IC50 = 93100.0 nM 4.03 Inhibition of MPO in human neutrophils assessed as reduction in HOCl production ... 28671460

Literature References

PubMed DOI Target Context # Activities
28671460 10.1021/acs.jmedchem.7b00285 Myeloperoxidase 15
28671460 10.1021/acs.jmedchem.7b00285 Neutrophil 3
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
28671460 10.1021/acs.jmedchem.7b00285 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
38784459 10.1039/d3md00696d Internal ribosome entry site (IRES) 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
- 10.6019/CHEMBL3301361 ADMET 1
- 10.6019/CHEMBL3301361 No relevant target 1
28671460 10.1021/acs.jmedchem.7b00285 NHDF 1
28671460 10.1021/acs.jmedchem.7b00285 Lactoperoxidase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine