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Compound Detail

CHEMBL2348629

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C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1cc(Cl)c2oc(-c3ccncc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348629
Phase Preclinical
Structure Type MOL
InChI Key IMCCPFUSTJATTJ-NSHDSACASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.7
MW (Da)
6.26
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.38
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 C21H14Cl3N3O3
MW 462.72
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.75

Activity Summary

IC50 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 6.62 6.42 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 240.0 nM 6.62 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 600.0 nM 6.22 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 4
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine