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Compound Detail

CHEMBL4112493

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C[C@@H]1c2nnn(-c3cc[nH]n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4112493
Phase Preclinical
Structure Type MOL
InChI Key LFBDZVSZSDYETC-SECBINFHSA-N
3
Targets
22
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.8
MW (Da)
3.42
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.70
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 C17H14ClF3N6O
MW 410.79
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

IC50 12 meas. best 8.66
Ki 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.8 8.8 1.6 3
Unchecked
CHEMBL612545
 Ki 8.8 8.8 1.6 2
P2X purinoceptor 7
CHEMBL4805
 IC50 8.66 8.66 2.2 6
P2X purinoceptor 7
CHEMBL2496
 IC50 8.03 8.03 9.3 6
P2X purinoceptor 7
CHEMBL4805
 Ki 8.0 8.0 10.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 1.6 nM 8.8 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 1.6 nM 8.8 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
Unchecked Ki = 1.6 nM 8.8 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
Unchecked Ki = 1.6 nM 8.8 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 1.6 nM 8.8 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Antagonist activity at recombinant human P2X7 receptor expressed in 1321N1 cells... 36893624
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 2.2 nM 8.66 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 Antagonist activity at recombinant rat P2X7 receptor expressed in 1321N1 cells m... 36893624
P2X purinoceptor 7 IC50 = 9.3 nM 8.03 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 10.0 nM 8.0 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