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Compound Detail

CHEMBL3697542

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O=C(c1ccc(F)c(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cscn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697542
Phase Preclinical
Structure Type MOL
InChI Key KQVQQNCOTWFYGO-QPUJVOFHSA-N
3
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.8
MW (Da)
4.57
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.53
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 C18H12ClF4N5OS
MW 457.84
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 8 meas. best 8.0
Ki 8 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.2 8.2 6.3 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.2 7.675 6.3 4
P2X purinoceptor 7
CHEMBL5183
 Ki 8.2 8.2 6.3 1
P2X purinoceptor 7
CHEMBL4805
 IC50 8.0 7.3425 10.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 6.88 6.3833 131.0 3
P2X purinoceptor 7
CHEMBL5183
 IC50 6.88 6.88 131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 10.0 nM 8.0 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10.2 nM 7.99 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 10.2 nM 7.99 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 32.0 nM 7.5 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 131.2 nM 6.88 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 131.0 nM 6.88 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 131.0 nM 6.88 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 4102.0 nM 5.39 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 4102.0 nM 5.39 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine