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Compound Detail

CHEMBL245754

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Cc1ccccc1Cn1cnnc1-c1cccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245754
Phase Preclinical
Structure Type MOL
InChI Key SVYVANGGEXSFSF-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
9
PK Parameters
15
Publications
0
Known Names

Molecular Properties

318.2
MW (Da)
4.61
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.71
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 C16H13Cl2N3
MW 318.21
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.76

Activity Summary

IC50 10 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL4805
 IC50 7.11 7.108 77.6 5
P2X purinoceptor 7
CHEMBL2496
 IC50 6.7 6.685 199.5 4
THP-1
CHEMBL614245
 IC50 6.43 6.43 371.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 51.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 659.94 nM Rattus norvegicus
F 62.0 % Rattus norvegicus
F 15.0 % Rattus norvegicus
F 62.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus
Vd 1.9 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 77.62 nM 7.11 Antagonist activity at human recombinant P2X7 receptor 17482819
P2X purinoceptor 7 IC50 = 77.62 nM 7.11 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of... 18272366
P2X purinoceptor 7 IC50 = 77.62 nM 7.11 Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells... 21536435
P2X purinoceptor 7 IC50 = 77.62 nM 7.11 Antagonist activity at P2X7 receptor (unknown origin) 24314880
P2X purinoceptor 7 IC50 = 79.43 nM 7.1 Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition ... 19191585
P2X purinoceptor 7 IC50 = 199.53 nM 6.7 Activity at rat P2X7 receptor expressed in HEK cells assessed as effect on BzATP... 19191585
P2X purinoceptor 7 IC50 = 208.93 nM 6.68 Antagonist activity at rat recombinant P2X7 receptor 17482819
P2X purinoceptor 7 IC50 = 208.93 nM 6.68 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of B... 18272366
P2X purinoceptor 7 IC50 = 208.93 nM 6.68 Antagonist activity at rat recombinant P2X7 receptor expressed in HEK293 cells a... 21536435
THP-1 IC50 = 371.54 nM 6.43 Inhibition of IL1-beta release from THP1 cells 17482819

Literature References

PubMed DOI Target Context # Activities
17482819 10.1016/j.bmcl.2007.04.075 Rattus norvegicus 9
19191585 10.1021/jm801528x Rattus norvegicus 4
17482819 10.1016/j.bmcl.2007.04.075 P2X purinoceptor 7 2
18272366 10.1016/j.bmcl.2008.01.095 P2X purinoceptor 7 2
19191585 10.1021/jm801528x P2X purinoceptor 7 2
21536435 10.1016/j.bmcl.2011.04.024 P2X purinoceptor 7 2
17482819 10.1016/j.bmcl.2007.04.075 THP-1 1
17482819 10.1016/j.bmcl.2007.04.075 Translocator protein 1
17482819 10.1016/j.bmcl.2007.04.075 P2X purinoceptor 1 1
17482819 10.1016/j.bmcl.2007.04.075 P2X purinoceptor 2 1
17482819 10.1016/j.bmcl.2007.04.075 P2X purinoceptor 4 1
17482819 10.1016/j.bmcl.2007.04.075 P2Y purinoceptor 1 1
17482819 10.1016/j.bmcl.2007.04.075 P2Y purinoceptor 2 1
17482819 10.1016/j.bmcl.2007.04.075 Unchecked 1
24314880 10.1016/j.bmc.2013.10.054 P2X purinoceptor 7 1

Data from ChEMBL 36 via Core Engine