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Compound Detail

CHEMBL3639621

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Cc1ncccc1-c1nnc2n1C[C@H](C)N(Cc1cccc(C(F)(F)F)c1Cl)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3639621
Phase Preclinical
Structure Type MOL
InChI Key XNCJVYUFVABPQM-NSHDSACASA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.8
MW (Da)
4.37
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF3N5O
MW 435.84
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.03

Activity Summary

IC50 6 meas. best 7.88
Ki 4 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 7.9 7.9 12.6 3
P2X purinoceptor 7
CHEMBL5183
 Ki 7.9 7.9 12.6 1
P2X purinoceptor 7
CHEMBL4805
 IC50 7.88 7.88 13.2 3
P2X purinoceptor 7
CHEMBL2496
 IC50 6.26 6.26 543.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 6.26 6.26 543.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 12.6 nM 7.9 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
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 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 12.6 nM 7.9 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 13.2 nM 7.88 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 13.2 nM 7.88 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 13.2 nM 7.88 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 543.3 nM 6.26 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 543.0 nM 6.26 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 543.0 nM 6.26 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine