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Compound Detail

CHEMBL1957258

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O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1957258
Phase Preclinical
Structure Type MOL
InChI Key XYCMWFINXXFAFG-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.89
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.48
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 C24H18N4O
MW 378.44
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

Ki 4 meas. best 7.89
EC50 2 meas. best 6.52
IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 8.1 7.975 8.0 2
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 Ki 7.89 7.87 13.0 2
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 Ki 7.36 6.725 44.0 2
Toxoplasma gondii
CHEMBL612888
 EC50 6.52 6.045 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 8.0 nM 8.1 Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia ... 22310229
Inosine-5'-monophosphate dehydrogenase Ki = 13.0 nM 7.89 Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins befo... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 14.0 nM 7.85 Inhibition of recombinant Cryptosporidium parvum IMPDH expressed in Escherichia ... 22310229
Inosine-5'-monophosphate dehydrogenase Ki = 14.0 nM 7.85 Non-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins bef... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 44.0 nM 7.36 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601
Toxoplasma gondii EC50 = 300.0 nM 6.52 Antiparasitic activity against hypoxanthine-guanine-xanthine phosphoribosyltrans... 22310229
Inosine-5'-monophosphate dehydrogenase Ki = 820.0 nM 6.09 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601
Toxoplasma gondii EC50 = 2700.0 nM 5.57 Antiparasitic activity against wild type Toxoplasma gondii expressing endogenous... 22310229

Literature References

PubMed DOI Target Context # Activities
25147601 10.1021/ml500203p Inosine-5'-monophosphate dehydrogenase 4
22310229 10.1016/j.bmcl.2012.01.029 Toxoplasma gondii 3
22310229 10.1016/j.bmcl.2012.01.029 Inosine-5'-monophosphate dehydrogenase 2
22310229 10.1016/j.bmcl.2012.01.029 Cryptosporidium parvum 1
22310229 10.1016/j.bmcl.2012.01.029 Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine