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Compound Detail

CHEMBL3697552

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccc[nH]3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697552
Phase Preclinical
Structure Type MOL
InChI Key KAWKWWBPBHTSNV-IINYFYTJSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
4.30
ALogP
4
HBA
1
HBD
66.8
PSA (Ų)
0.67
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 C19H15ClF3N5O
MW 421.81
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

Ki 5 meas. best 8.2
IC50 4 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 8.2 8.2 6.3 1
P2X purinoceptor 7
CHEMBL4805
 Ki 8.2 8.2 6.3 4
P2X purinoceptor 7
CHEMBL4805
 IC50 7.71 7.03 19.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding: Human or rat P2X7-1321N1 cells were collected and frozen @-... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 6.3 nM 8.2 P2X7 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected an... -
P2X purinoceptor 7 IC50 = 19.6 nM 7.71 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 19.6 nM 7.71 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 20.0 nM 7.7 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 10000.0 nM 5.0 Radioligand Binding Assay: human or rat P2X7-1321N1 cells were collected and fro... -

Data from ChEMBL 36 via Core Engine