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Compound Detail

CHEMBL2348799

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COc1cccc(O[C@@H](C)C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348799
Phase Preclinical
Structure Type MOL
InChI Key GMAPNQAGUQCFQS-AWEZNQCLSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.31
ALogP
7
HBA
1
HBD
95.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O5
MW 419.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.38

Activity Summary

EC50 2 meas. best 6.16
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 7.3 7.26 50.0 2
Toxoplasma gondii
CHEMBL612888
 EC50 6.16 5.42 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 50.0 nM 7.3 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 60.0 nM 7.22 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Toxoplasma gondii EC50 = 700.0 nM 6.16 Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo... 23668331
Toxoplasma gondii EC50 = 21000.0 nM 4.68 Antiparasitic activity against wild-type Toxoplasma gondii expressing eukaryotic... 23668331

Literature References

PubMed DOI Target Context # Activities
23668331 10.1021/jm400241j Toxoplasma gondii 3
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine