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Compound Detail

CHEMBL3663264

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Cc1nc(C)c(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663264
Phase Preclinical
Structure Type MOL
InChI Key KJYCSDWAIHUDNJ-VIFPVBQESA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
4.74
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClF3N5OS
MW 455.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

IC50 6 meas. best 7.65
Ki 4 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.65 7.65 22.4 3
P2X purinoceptor 7
CHEMBL4805
 Ki 7.56 7.56 27.5 3
P2X purinoceptor 7
CHEMBL5183
 Ki 7.56 7.56 27.5 1
P2X purinoceptor 7
CHEMBL2496
 IC50 5.06 5.06 8669.6 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.06 5.06 8670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 22.4 nM 7.65 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 22.4 nM 7.65 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 22.4 nM 7.65 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 27.5 nM 7.56 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 27.5 nM 7.56 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 27.5 nM 7.56 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 27.5 nM 7.56 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 8669.6 nM 5.06 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 8670.0 nM 5.06 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 8670.0 nM 5.06 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine