Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2348823

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348823
Phase Preclinical
Structure Type MOL
InChI Key QCNXGTHMVPSAAC-INIZCTEOSA-N
4
Targets
9
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
5.45
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.42
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 C25H19N3O3
MW 409.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.55

Activity Summary

Ki 5 meas. best 7.89
EC50 2 meas. best 6.4
IC50 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 8.21 8.155 6.1 2
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 Ki 7.89 7.54 13.0 2
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 Ki 7.77 7.695 17.0 2
Unchecked
CHEMBL612545
 Ki 7.52 7.52 30.0 1
Toxoplasma gondii
CHEMBL612888
 EC50 6.4 6.03 400.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 6.1 nM 8.21 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 8.0 nM 8.1 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase Ki = 13.0 nM 7.89 Competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins before ... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 17.0 nM 7.77 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601
Inosine-5'-monophosphate dehydrogenase Ki = 24.0 nM 7.62 Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins ... 25147601
Unchecked Ki = 30.0 nM 7.52 Inhibition of Francisella tularensis IMPDH expressed in Escherichia coli BL21(DE... 31534651
Inosine-5'-monophosphate dehydrogenase Ki = 64.0 nM 7.19 Un-competitive inhibition of Cryptosporidium IMPDH preincubated for 10 mins befo... 25147601
Toxoplasma gondii EC50 = 400.0 nM 6.4 Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo... 23668331
Toxoplasma gondii EC50 = 2200.0 nM 5.66 Antiparasitic activity against wild-type Toxoplasma gondii expressing eukaryotic... 23668331

Literature References

PubMed DOI Target Context # Activities
25147601 10.1021/ml500203p Inosine-5'-monophosphate dehydrogenase 4
23668331 10.1021/jm400241j Toxoplasma gondii 3
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2
23668331 10.1021/jm400241j Liver 1
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2 1
31534651 10.1039/C9MD00179D Unchecked 1

Data from ChEMBL 36 via Core Engine