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Compound Detail

CHEMBL4113200

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C[C@@H]1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4113200
Phase Preclinical
Structure Type MOL
InChI Key SISYDQNAILIMSB-LLVKDONJSA-N
3
Targets
22
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
3.92
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.63
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 C19H15ClF3N5O
MW 421.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.64

Activity Summary

IC50 12 meas. best 8.89
Ki 10 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.89 8.89 1.3 6
P2X purinoceptor 7
CHEMBL2496
 IC50 8.82 8.82 1.5 6
P2X purinoceptor 7
CHEMBL2496
 Ki 8.6 8.6 2.5 3
Unchecked
CHEMBL612545
 Ki 8.6 8.6 2.5 2
P2X purinoceptor 7
CHEMBL4805
 Ki 8.2 8.2 6.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 Antagonist activity at recombinant human P2X7 receptor expressed in 1321N1 cells... 36893624
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1.3 nM 8.89 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 Antagonist activity at recombinant rat P2X7 receptor expressed in 1321N1 cells m... 36893624
P2X purinoceptor 7 IC50 = 1.5 nM 8.82 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 2.5 nM 8.6 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 2.5 nM 8.6 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 2.5 nM 8.6 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -

Literature References

PubMed DOI Target Context # Activities
36893624 10.1016/j.ejmech.2023.115234 P2X purinoceptor 7 2

Data from ChEMBL 36 via Core Engine