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Compound Detail

CHEMBL3663260

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C[C@H]1Cn2c(nnc2-c2cc(CO)ccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663260
Phase Preclinical
Structure Type MOL
InChI Key OFTXLJVZPGYWGT-NSHDSACASA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.8
MW (Da)
3.55
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClF3N5O2
MW 451.84
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 9.15
Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 9.15 9.15 0.7 3
P2X purinoceptor 7
CHEMBL4805
 Ki 8.7 8.7 2.0 3
P2X purinoceptor 7
CHEMBL5183
 Ki 8.7 8.7 2.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 7.97 7.97 10.6 2
P2X purinoceptor 7
CHEMBL5183
 IC50 7.97 7.97 10.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 0.7 nM 9.15 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 Radioligand Binding Assay: Radioligand binding: human or rat P2X7-1321N1 cells w... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 Radioligand binding assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 Ki = 2.0 nM 8.7 P2X7 Radioligand Binding: human or rat P2X7-1321N1 cells were collected and froz... -
P2X purinoceptor 7 IC50 = 10.6 nM 7.97 FLIPR Assay: Ca2+ Flux: 1321N1 cells expressing the recombinant human, rat or mo... -
P2X purinoceptor 7 IC50 = 10.6 nM 7.97 Ca2+ flux assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X... -
P2X purinoceptor 7 IC50 = 10.6 nM 7.97 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine