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Compound Detail

CHEMBL6035673

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccncn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6035673
Phase Preclinical
Structure Type MOL
InChI Key QIQUWANVBKIWRF-XHDPSFHLSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.8
MW (Da)
4.16
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF3N6O
MW 448.84
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.37

Activity Summary

IC50 6 meas. best 8.77
Ki 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.77 7.3 1.7 2
P2X purinoceptor 7
CHEMBL4805
 IC50 8.77 8.2333 1.7 3
P2X purinoceptor 7
CHEMBL4805
 Ki 7.72 7.5467 19.0 3
P2X purinoceptor 7
CHEMBL2496
 Ki 7.2 7.2 63.0 2
P2X purinoceptor 7
CHEMBL5183
 Ki 7.2 7.2 63.1 1
P2X purinoceptor 7
CHEMBL5183
 IC50 5.83 5.83 1493.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 1.7 nM 8.77 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 10.7 nM 7.97 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 11.0 nM 7.96 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 19.0 nM 7.72 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 19.1 nM 7.72 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 Ki = 63.0 nM 7.2 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 63.0 nM 7.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 63.0 nM 7.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 63.1 nM 7.2 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 1493.0 nM 5.83 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1493.0 nM 5.83 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine