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Compound Detail

CHEMBL5188202

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O=C(NC(=S)Nc1cccnc1Cl)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188202
Phase Preclinical
Structure Type MOL
InChI Key KACOTWUGEBJOFP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.9
MW (Da)
3.76
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN3OS
MW 349.89
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.0 6.905 99.0 2
P2X purinoceptor 4
CHEMBL2104
 IC50 5.89 5.89 1274.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 99.0 nM 7.0 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 35123298
P2X purinoceptor 7 IC50 = 155.0 nM 6.81 Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... 35123298
P2X purinoceptor 4 IC50 = 1274.0 nM 5.89 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 35123298

Literature References

PubMed DOI Target Context # Activities
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 7 3
35123298 10.1016/j.ejmech.2022.114162 Unchecked 1
35123298 10.1016/j.ejmech.2022.114162 HEK293 1
35123298 10.1016/j.ejmech.2022.114162 HeLa 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 4 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 2 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 5 1

Data from ChEMBL 36 via Core Engine