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Compound Detail

CHEMBL2348796

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C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2348796
Phase Preclinical
Structure Type MOL
InChI Key HRXGXBGJVNUGSX-LBPRGKRZSA-N
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

428.3
MW (Da)
5.60
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.45
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 C21H15Cl2N3O3
MW 428.28
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.90

Activity Summary

IC50 4 meas. best 8.92
EC50 2 meas. best 6.52
Ki 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 8.92 8.7667 1.2 3
Inosine-5'-monophosphate dehydrogenase
CHEMBL3329078
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.66 7.39 22.0 2
Toxoplasma gondii
CHEMBL612888
 EC50 6.52 5.91 300.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Mus musculus
T1/2 0.15 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 1.2 nM 8.92 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 1.2 nM 8.92 Inhibition of Cryptosporidium IMPDH preincubated for 10 mins before substrate ad... 25147601
Inosine-5'-monophosphate dehydrogenase IC50 = 3.5 nM 8.46 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 10.0 nM 8.0 Inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before substrate... 25147601
Unchecked Ki = 22.0 nM 7.66 Inhibition of Francisella tularensis IMPDH expressed in Escherichia coli BL21(DE... 31534651
Unchecked Ki = 76.0 nM 7.12 Inhibition of Mycobacterium tuberculosis IMPDH2deltaCBS mutant expressed in Esch... 29746130
Toxoplasma gondii EC50 = 300.0 nM 6.52 Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo... 23668331
Toxoplasma gondii EC50 = 5000.0 nM 5.3 Antiparasitic activity against wild-type Toxoplasma gondii expressing eukaryotic... 23668331

Literature References

PubMed DOI Target Context # Activities
29746130 10.1021/acs.jmedchem.7b01839 Mycobacterium tuberculosis 4
23668331 10.1021/jm400241j Toxoplasma gondii 3
23668331 10.1021/jm400241j Liver 2
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2
25147601 10.1021/ml500203p Inosine-5'-monophosphate dehydrogenase 2
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2 1
25147601 10.1021/ml500203p Unchecked 1
29746130 10.1021/acs.jmedchem.7b01839 Unchecked 1
29746130 10.1021/acs.jmedchem.7b01839 Inosine-5'-monophosphate dehydrogenase 2 1
29746130 10.1021/acs.jmedchem.7b01839 GMP reductase 2 1
31534651 10.1039/C9MD00179D Unchecked 1

Data from ChEMBL 36 via Core Engine