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Compound Detail

CHEMBL1532400

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CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1532400
Phase Preclinical
Structure Type MOL
InChI Key JFNKIJKRXKPQCC-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.1
MW (Da)
5.37
ALogP
2
HBA
2
HBD
54.0
PSA (Ų)
0.71
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H15Br2N3O
MW 413.11
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 4
CHEMBL2104
 IC50 6.3 6.0475 500.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 4 IC50 = 500.0 nM 6.3 Antagonist activity at human P2X4 receptor tranfected in human HEK293 cells at -... 31746599
P2X purinoceptor 4 IC50 = 540.0 nM 6.27 Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhib... 31532206
P2X purinoceptor 4 IC50 = 550.0 nM 6.26 Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhib... 31532206
P2X purinoceptor 4 IC50 = 780.0 nM 6.11 Antagonist activity at human P2X4 receptor tranfected in human HEK293 cells asse... 31746599
P2X purinoceptor 4 IC50 = 904.0 nM 6.04 Antagonist activity against human P2X4R stably transfected in human 1321N1 cells... 35660250
P2X purinoceptor 4 IC50 = 1300.0 nM 5.89 Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhib... 31532206
P2X purinoceptor 4 IC50 = 1600.0 nM 5.8 Antagonist activity at human P2X4R transfected in 1321N1 cells 31532206
P2X purinoceptor 4 IC50 = 1950.0 nM 5.71 Antagonist activity at P2X4R (unknown origin) expressed in 1321N1 cells 36150180

Literature References

PubMed DOI Target Context # Activities
31532206 10.1021/acs.jnatprod.9b00410 P2X purinoceptor 4 5
- 10.6019/CHEMBL5303304 Fibroblast 4
31746599 10.1021/acs.jmedchem.9b01304 P2X purinoceptor 4 2
- 10.6019/CHEMBL5303304 U2OS 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 7 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 5 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 4 1
35660250 10.1016/j.ejmech.2022.114491 P2X purinoceptor 2 1
35660250 10.1016/j.ejmech.2022.114491 HEK293 1
35660250 10.1016/j.ejmech.2022.114491 Unchecked 1
35660250 10.1016/j.ejmech.2022.114491 HeLa 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 7 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 5 1
35123298 10.1016/j.ejmech.2022.114162 P2X purinoceptor 2 1
35123298 10.1016/j.ejmech.2022.114162 HeLa 1
35123298 10.1016/j.ejmech.2022.114162 HEK293 1
35123298 10.1016/j.ejmech.2022.114162 Unchecked 1
36150180 10.1021/acs.jmedchem.2c01197 P2X purinoceptor 4 1

Data from ChEMBL 36 via Core Engine