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Compound Detail

CHEMBL3674065

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O=C(c1cccc(Cl)c1Cl)N1CCc2c(ncnc2-c2nccs2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674065
Phase Preclinical
Structure Type MOL
InChI Key WWKIYKPWNKOBLW-UHFFFAOYSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
4.11
ALogP
5
HBA
0
HBD
59.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Cl2N4OS
MW 391.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 7.2
Ki 8 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 7.34 7.34 45.7 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.2 7.2 63.4 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.11 7.11 77.6 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.86 5.86 1377.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 45.7 nM 7.34 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 45.7 nM 7.34 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 45.7 nM 7.34 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 45.7 nM 7.34 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 63.4 nM 7.2 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 63.4 nM 7.2 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 63.4 nM 7.2 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 63.4 nM 7.2 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 77.6 nM 7.11 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 77.6 nM 7.11 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 77.6 nM 7.11 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 77.6 nM 7.11 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 1377.2 nM 5.86 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 1377.0 nM 5.86 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1377.0 nM 5.86 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1377.0 nM 5.86 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine