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Compound Detail

CHEMBL3945419

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COc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945419
Phase Preclinical
Structure Type MOL
InChI Key UQYFHCKCAMIISO-NSHDSACASA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.8
MW (Da)
4.10
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.60
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 C20H17ClF3N5O2
MW 451.84
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 10 meas. best 8.24
Ki 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 8.24 8.24 5.7 5
P2X purinoceptor 7
CHEMBL2496
 IC50 7.67 7.67 21.6 5
P2X purinoceptor 7
CHEMBL4805
 Ki 7.3 7.3 50.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 5.7 nM 8.24 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 5.7 nM 8.24 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.7 nM 8.24 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5.7 nM 8.24 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 5.7 nM 8.24 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 IC50 = 21.6 nM 7.67 FLIPR Assay: 1321 N1 cells expressing the recombinant human, rat or mouse P2X7 c... -
P2X purinoceptor 7 IC50 = 21.6 nM 7.67 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 21.6 nM 7.67 Ca2+ flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 21.6 nM 7.67 FLIPR Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human, rat or mou... -
P2X purinoceptor 7 IC50 = 21.6 nM 7.67 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding Assay: human or rat P2X7-1321 N1 cells were collected and fr... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding: uman or rat P2X7-1321N1 cells were collected and frozen @−8... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 50.1 nM 7.3 Radioligand Binding: Human or rat P2X7-1321 N1 cells were collected and frozen @... -

Data from ChEMBL 36 via Core Engine