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Compound Detail

CHEMBL3974838

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CC1Cc2c(nnn2-c2ccccn2)CN1C(=O)c1ccc(F)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974838
Phase Preclinical
Structure Type MOL
InChI Key XRMJMDHRJHUDSH-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
3.70
ALogP
5
HBA
0
HBD
63.9
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 C18H14Cl2FN5O
MW 406.25
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 10 meas. best 8.49
Ki 5 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.49 8.49 3.2 5
P2X purinoceptor 7
CHEMBL2496
 IC50 8.19 8.19 6.5 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.95 7.95 11.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 3.2 nM 8.49 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 3.2 nM 8.49 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.2 nM 8.49 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 3.2 nM 8.49 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 3.2 nM 8.49 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 6.5 nM 8.19 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 6.5 nM 8.19 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 6.5 nM 8.19 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 6.5 nM 8.19 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 6.5 nM 8.19 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 11.2 nM 7.95 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 11.2 nM 7.95 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 11.2 nM 7.95 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 11.2 nM 7.95 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 11.2 nM 7.95 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine