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Compound Detail

CHEMBL3329562

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C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329562
Phase Preclinical
Structure Type MOL
InChI Key DSTKQECXQMKQLN-WSDLNYQXSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
4.70
ALogP
3
HBA
3
HBD
73.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20BrN3O2
MW 390.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

Ki 4 meas. best 8.64
IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 Ki 8.64 7.98 2.3 2
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 IC50 8.4 8.4 4.0 1
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 8.05 8.05 9.0 1
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 Ki 7.92 7.87 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase Ki = 2.3 nM 8.64 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 4.0 nM 8.4 Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 9.0 nM 8.05 Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate ad... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 12.0 nM 7.92 Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins befo... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 15.0 nM 7.82 Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins bef... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 48.0 nM 7.32 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601

Literature References

PubMed DOI Target Context # Activities
25147601 10.1021/ml500203p Inosine-5'-monophosphate dehydrogenase 6
25147601 10.1021/ml500203p Unchecked 1

Data from ChEMBL 36 via Core Engine