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Compound Detail

CHEMBL3697522

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O=C(c1ccc(Cl)cc1Cl)N1[C@@H]2CCC[C@H]1c1nnc(-c3ncc(F)cn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697522
Phase Preclinical
Structure Type MOL
InChI Key OFEDUVRGSIXSPB-DOMZBBRYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.3
MW (Da)
3.93
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.61
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 C19H15Cl2FN6O
MW 433.27
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 7 meas. best 8.36
Ki 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.36 7.355 4.4 4
P2X purinoceptor 7
CHEMBL2496
 Ki 7.3 7.3 50.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 7.3 7.3 50.0 4
P2X purinoceptor 7
CHEMBL2496
 IC50 5.47 5.47 3349.7 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.47 5.47 3350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 4.4 nM 8.36 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 50.0 nM 7.3 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.0 nM 7.3 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 50.0 nM 7.3 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 94.8 nM 7.02 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 95.0 nM 7.02 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 94.8 nM 7.02 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 3349.7 nM 5.47 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 3350.0 nM 5.47 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3350.0 nM 5.47 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine