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Compound Detail

CHEMBL3938984

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O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2ncc(F)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3938984
Phase Preclinical
Structure Type MOL
InChI Key DHBIDMNRDQKQRD-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.8
MW (Da)
3.07
ALogP
6
HBA
0
HBD
76.8
PSA (Ų)
0.59
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 C17H11ClF4N6O
MW 426.76
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

IC50 10 meas. best 7.84
Ki 10 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.84 7.8 14.3 5
Unchecked
CHEMBL612545
 Ki 7.67 7.625 21.6 2
P2X purinoceptor 7
CHEMBL2496
 Ki 7.58 7.58 26.3 3
P2X purinoceptor 7
CHEMBL4805
 Ki 7.5 7.5 31.6 5
P2X purinoceptor 7
CHEMBL2496
 IC50 5.61 5.596 2443.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 14.3 nM 7.84 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
Unchecked Ki = 21.6 nM 7.67 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 IC50 = 22.8 nM 7.64 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 26.3 nM 7.58 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
Unchecked Ki = 26.3 nM 7.58 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 26.3 nM 7.58 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 26.3 nM 7.58 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 31.6 nM 7.5 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 31.6 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 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 2443.4 nM 5.61 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 2443.0 nM 5.61 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2443.0 nM 5.61 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 2443.0 nM 5.61 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 2882.0 nM 5.54 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Data from ChEMBL 36 via Core Engine