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Compound Detail

CHEMBL3674106

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Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(Cl)cc1F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3674106
Phase Preclinical
Structure Type MOL
InChI Key RIHFXPVSNMFQDR-SNVBAGLBSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.8
MW (Da)
3.55
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.73
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 C19H17ClFN5O
MW 385.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.66

Activity Summary

IC50 10 meas. best 7.77
EC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL2496
 IC50 7.77 5.602 17.0 5
P2X purinoceptor 7
CHEMBL4805
 IC50 7.72 5.512 19.0 5
Rattus norvegicus
CHEMBL376
 EC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 17.0 nM 7.77 Antagonist activity at rat P2X7 receptor expressed in 1321N1 cells assessed as i... 27426304
P2X purinoceptor 7 IC50 = 19.0 nM 7.72 Antagonist activity at human recombinant P2X7 receptor expressed in 1321N1 cells... 27426304
Rattus norvegicus EC50 = 100.0 nM 7.0 Ex vivo inhibition of P2X7 in po dosed rat measured after 1 to 2 hrs by ARG assa... 27426304
P2X purinoceptor 7 IC50 = 8770.0 nM 5.06 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 8770.0 nM 5.06 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 8770.0 nM 5.06 Radioligand Binding Assay: Human or rat P2X7-1321N1 cells were collected and fro... -
P2X purinoceptor 7 IC50 = 8770.0 nM 5.06 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 11040.8 nM 4.96 FLIPR Assay: 1321N1 cells expressing the recombinant human, rat or mouse P2X7 ch... -
P2X purinoceptor 7 IC50 = 11041.0 nM 4.96 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 11041.0 nM 4.96 Ca2+ flux Assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -
P2X purinoceptor 7 IC50 = 11041.0 nM 4.96 Ca2+ Flux assay: 1321N1 cells expressing the recombinant human or rat P2X7 chann... -

Literature References

PubMed DOI Target Context # Activities
27426304 10.1016/j.bmcl.2016.06.048 P2X purinoceptor 7 2
27426304 10.1016/j.bmcl.2016.06.048 Cytochrome P450 3A4 1
27426304 10.1016/j.bmcl.2016.06.048 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine