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Compound Detail

CHEMBL3415342

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O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415342
Phase Preclinical
Structure Type MOL
InChI Key NTIPPLUXKZVJHM-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

687.1
MW (Da)
5.44
ALogP
7
HBA
1
HBD
126.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H26ClF3N4O6S
MW 687.10
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.12

Activity Summary

IC50 9 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.3 6.0314 50.0 7
P2X purinoceptor 3
CHEMBL2998
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1516.67 ng.hr.mL-1 Rattus norvegicus
AUC 3533.33 ng.hr.mL-1 Rattus norvegicus
Cmax 582.16 nM Rattus norvegicus
F 86.0 % Rattus norvegicus
T1/2 2.15 hr Rattus norvegicus
T1/2 1.287 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 50.0 nM 7.3 Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 ... 25597334
P2X purinoceptor 7 IC50 = 54.0 nM 7.27 Antagonist activity at human P2X7 receptor in LPS/IFN-gamma-differentiated human... 27427902
P2X purinoceptor 7 IC50 = 70.0 nM 7.16 Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells... 25597334
P2X purinoceptor 7 IC50 = 70.0 nM 7.16 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 27427902
P2X purinoceptor 3 IC50 = 600.0 nM 6.22 Antagonist activity at human P2X3 receptor expressed in human 1321N1 cells asses... 27427902
P2X purinoceptor 7 IC50 = 9000.0 nM 5.05 Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 ... 25597334
P2X purinoceptor 7 IC50 = 54000.0 nM 4.27 Antagonist activity at recombinant human P2X7 receptor expressed in HEK293 cells... 25597334
P2X purinoceptor 7 IC50 = 98000.0 nM 4.01 Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 ... 25597334

Literature References

PubMed DOI Target Context # Activities
25597334 10.1021/jm500324g P2X purinoceptor 7 11
25597334 10.1021/jm500324g Rattus norvegicus 7
25597334 10.1021/jm500324g Mus musculus 6
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 7 2
25597334 10.1021/jm500324g P2X purinoceptor 1 1
25597334 10.1021/jm500324g P2X purinoceptor 3 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 1 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 2 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 3 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 4 1

Data from ChEMBL 36 via Core Engine