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Compound Detail

CHEMBL3674090

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Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(F)c1Cl)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674090
Phase Preclinical
Structure Type MOL
InChI Key UOFXWGNDSFYNMP-SECBINFHSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
4.21
ALogP
4
HBA
1
HBD
74.8
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 C19H16Cl2FN5O
MW 420.28
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 8.62
Ki 4 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 8.62 8.62 2.4 4
P2X purinoceptor 7
CHEMBL4805
 IC50 8.54 8.54 2.9 4
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.9 12.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 2.4 nM 8.62 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 2.4 nM 8.62 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2.4 nM 8.62 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 2.4 nM 8.62 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 2.9 nM 8.54 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand binding assay: Human or rat P2X7-1321 N1 cells were collected and fr... -

Data from ChEMBL 36 via Core Engine