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Compound Detail

CHEMBL2348819

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CC(Oc1ccc(Cl)c2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348819
Phase Preclinical
Structure Type MOL
InChI Key XQDNYWOUGDXBJB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
6.10
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18ClN3O3
MW 443.89
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 7.57 7.425 27.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 27.0 nM 7.57 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 53.0 nM 7.28 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331

Literature References

PubMed DOI Target Context # Activities
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