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Compound Detail

CHEMBL3697518

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O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ccc(F)cn3)n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3697518
Phase Preclinical
Structure Type MOL
InChI Key KAXAHUBBXCYPAA-BLLLJJGKSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.8
MW (Da)
4.90
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.50
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 C21H16ClF4N5O
MW 465.84
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 5.25
Ki 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 Ki 6.4 6.4 398.0 1
P2X purinoceptor 7
CHEMBL4805
 Ki 6.4 6.4 398.0 1
P2X purinoceptor 7
CHEMBL4805
 IC50 5.25 5.25 5688.0 3
P2X purinoceptor 7
CHEMBL2496
 IC50 4.83 4.83 14825.0 2
P2X purinoceptor 7
CHEMBL5183
 IC50 4.83 4.83 14825.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 Ki = 398.0 nM 6.4 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 Ki = 398.0 nM 6.4 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5688.5 nM 5.25 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 5688.0 nM 5.25 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 5688.0 nM 5.25 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -
P2X purinoceptor 7 IC50 = 14825.2 nM 4.83 FLIPR Assay: Ca.sup.2+flux: 1321N1 cells expressing the recombinant human, rat o... -
P2X purinoceptor 7 IC50 = 14825.0 nM 4.83 Ca2+ Flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 14825.0 nM 4.83 P2X7 FLIPR Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chan... -

Data from ChEMBL 36 via Core Engine