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Compound Detail

CHEMBL3663247

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C[C@H]1Cn2c(nnc2-c2cocn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663247
Phase Preclinical
Structure Type MOL
InChI Key ATRGWNSYGHAXFE-VIFPVBQESA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
3.65
ALogP
6
HBA
0
HBD
77.0
PSA (Ų)
0.66
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 C17H13ClF3N5O2
MW 411.77
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

Ki 6 meas. best 8.85
IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 Ki 8.85 8.85 1.4 3
P2X purinoceptor 7
CHEMBL2496
 Ki 8.46 8.46 3.5 2
P2X purinoceptor 7
CHEMBL5183
 Ki 8.46 8.46 3.5 1
P2X purinoceptor 7
CHEMBL2496
 IC50 5.8 5.8 1584.9 2
P2X purinoceptor 7
CHEMBL5183
 IC50 5.8 5.8 1585.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 1.4 nM 8.85 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 1.4 nM 8.85 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 1.4 nM 8.85 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 3.5 nM 8.46 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 3.5 nM 8.46 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 3.5 nM 8.46 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 1584.9 nM 5.8 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 1585.0 nM 5.8 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 1585.0 nM 5.8 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine