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Compound Detail

CHEMBL557281

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CC(C)C(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557281
Phase Preclinical
Structure Type MOL
InChI Key QZKIXDSVUHUHBH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.9
MW (Da)
5.54
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.65
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 C21H20ClNO2
MW 353.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.92

Activity Summary

IC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 IC50 6.92 6.92 120.0 1
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 6.16 6.13 700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 120.0 nM 6.92 Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 700.0 nM 6.16 Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate ad... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 710.0 nM 6.15 Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ... 19624136
Inosine-5'-monophosphate dehydrogenase IC50 = 830.0 nM 6.08 Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia ... 19624136

Literature References

PubMed DOI Target Context # Activities
19624136 10.1021/jm900410u Inosine-5'-monophosphate dehydrogenase 2
25147601 10.1021/ml500203p Inosine-5'-monophosphate dehydrogenase 2
19624136 10.1021/jm900410u Inosine-5'-monophosphate dehydrogenase 2 1
25147601 10.1021/ml500203p Unchecked 1

Data from ChEMBL 36 via Core Engine