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Compound Detail

CHEMBL5205239

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O=C(NC(=S)Nc1cccnc1Cl)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205239
Phase Preclinical
Structure Type MOL
InChI Key DYJDDJVVVMHYEH-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

335.8
MW (Da)
2.59
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10ClN3O3S
MW 335.77
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.95

Activity Summary

IC50 5 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.47 7.47 34.0 3
P2X purinoceptor 4
CHEMBL2104
 IC50 6.03 6.03 935.0 1
P2X purinoceptor 2
CHEMBL2531
 IC50 4.45 4.45 35870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 34.0 nM 7.47 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 7 IC50 = 34.0 nM 7.47 Antagonist activity against human P2X7R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 7 IC50 = 34.0 nM 7.47 Antagonist activity at human P2X7 receptor 37582195
P2X purinoceptor 4 IC50 = 935.0 nM 6.03 Antagonist activity against human P2X4R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 2 IC50 = 35870.0 nM 4.45 Antagonist activity against human P2X2R stably transfected in human 1321N1 cells... 35660250

Literature References

PubMed DOI Target Context # Activities
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 7 2
35660250 10.1016/j.ejmech.2022.114491 HeLa 1
35660250 10.1016/j.ejmech.2022.114491 Unchecked 1
35660250 10.1016/j.ejmech.2022.114491 HEK293 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 2 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 4 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 5 1
37582195 10.1021/acs.jmedchem.3c00837 P2X purinoceptor 7 1

Data from ChEMBL 36 via Core Engine