Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2180179

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1CN=C(c2cccc(Br)c2)c2oc3ccccc3c2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180179
Phase Preclinical
Structure Type MOL
InChI Key NKYMVQPXXTZHSF-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

355.2
MW (Da)
3.98
ALogP
3
HBA
1
HBD
54.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H11BrN2O2
MW 355.19
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.13

Activity Summary

IC50 13 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 4
CHEMBL2104
 IC50 6.46 5.8692 348.0 12
P2X purinoceptor 4
CHEMBL2818
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 4 IC50 = 350.0 nM 6.46 Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as... 29649742
P2X purinoceptor 4 IC50 = 348.0 nM 6.46 Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells asses... 27427902
P2X purinoceptor 4 IC50 = 500.0 nM 6.3 Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as... 23075067
P2X purinoceptor 4 IC50 = 500.0 nM 6.3 Antagonist activity at human P2X4 receptor expressed in CHO cells 29649742
P2X purinoceptor 4 IC50 = 500.0 nM 6.3 Antagonist activity at human P2X4 receptor expressed in CHO cells assessed as re... 31746599
P2X purinoceptor 4 IC50 = 500.0 nM 6.3 Antagonist activity at human P2X4 receptor expressed in CHO cells assessed as in... 27427902
P2X purinoceptor 4 IC50 = 750.0 nM 6.12 Antagonist activity at rat P2X4R expressed in HEK293 cells preincubated for 2 mi... 36150180
P2X purinoceptor 4 IC50 = 1200.0 nM 5.92 Antagonist activity at human P2X4R transfected in HEK293 cells 31532206
P2X purinoceptor 4 IC50 = 3710.0 nM 5.43 Antagonist activity at human P2X4 receptor expressed in HEK cells assessed as re... 31746599
P2X purinoceptor 4 IC50 = 3990.0 nM 5.4 Antagonist activity at human P2X4 receptor expressed in HEK cells by Qpatch meth... 31746599
P2X purinoceptor 4 IC50 = 5200.0 nM 5.28 Antagonist activity at P2X4R (unknown origin) expressed in 1321N1 cells 36150180
P2X purinoceptor 4 IC50 = 5700.0 nM 5.24 Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhib... 31532206
P2X purinoceptor 4 IC50 = 9200.0 nM 5.04 Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhib... 31532206

Literature References

PubMed DOI Target Context # Activities
31532206 10.1021/acs.jnatprod.9b00410 P2X purinoceptor 4 4
31746599 10.1021/acs.jmedchem.9b01304 P2X purinoceptor 4 3
36150180 10.1021/acs.jmedchem.2c01197 P2X purinoceptor 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29649742 10.1016/j.ejmech.2018.03.023 P2X purinoceptor 4 2
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 4 2
31532206 10.1021/acs.jnatprod.9b00410 P2X purinoceptor 7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 3 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 2 1
27427902 10.1021/acs.jmedchem.5b01690 P2X purinoceptor 1 1
23075067 10.1021/jm300845v P2X purinoceptor 4 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
29649742 10.1016/j.ejmech.2018.03.023 P2X purinoceptor 3 1
29649742 10.1016/j.ejmech.2018.03.023 P2X purinoceptor 2 1
29649742 10.1016/j.ejmech.2018.03.023 P2X purinoceptor 1 1

Data from ChEMBL 36 via Core Engine