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Compound Detail

CHEMBL1500466

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CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1500466
Phase Preclinical
Structure Type MOL
InChI Key HELAVOAYVFEPNG-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
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 -1.95

Activity Summary

EC50 6 meas. best 6.19
IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inosine-5'-monophosphate dehydrogenase
CHEMBL6145
 IC50 7.36 7.14 44.0 2
Toxoplasma gondii
CHEMBL612888
 EC50 6.19 6.04 650.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.21 5.21 6237.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.06 5.06 8746.0 1
Streptococcus
CHEMBL612313
 EC50 5.02 5.02 9544.0 1
Estrogen receptor
CHEMBL206
 EC50 4.94 4.94 11441.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inosine-5'-monophosphate dehydrogenase IC50 = 44.0 nM 7.36 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Inosine-5'-monophosphate dehydrogenase IC50 = 120.0 nM 6.92 Inhibition of Cryptosporidium parvum N-terminal His6-tagged IMPDH-mediated NADH ... 23668331
Toxoplasma gondii EC50 = 650.0 nM 6.19 Antiparasitic activity against transgenic Toxoplasma gondii expressing Cryptospo... 23668331
Toxoplasma gondii EC50 = 1300.0 nM 5.89 Antiparasitic activity against wild-type Toxoplasma gondii expressing eukaryotic... 23668331
Streptokinase A EC50 = 6237.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 8746.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 9544.0 nM 5.02 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Estrogen receptor EC50 = 11440.98 nM 4.94 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ... -

Literature References

PubMed DOI Target Context # Activities
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 4
23668331 10.1021/jm400241j Toxoplasma gondii 3
23668331 10.1021/jm400241j Inosine-5'-monophosphate dehydrogenase 2 1

Data from ChEMBL 36 via Core Engine