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Compound Detail

CHEMBL4173394

BRILLIANT BLUE G
💊 Approved Drug
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💊 Approved Drug
CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173394
Name BRILLIANT BLUE G
Phase Approved
Structure Type MOL
InChI Key RWVGQQGBQSJDQV-UHFFFAOYSA-M
Parent Compound CHEMBL4301898
Active Moiety CHEMBL4301898

Known Names

Bbg-250 Brilliant blue g C.i. acid blue 90 Coomassie blue g 250 Coomassie blue g-250 Coomassie brilliant blue g NSC-328382 Tissueblue
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
8
Known Names
1
Mechanisms

Molecular Properties

832.1
MW (Da)
9.31
ALogP
8
HBA
2
HBD
139.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2019
Availability Prescription
Chirality Achiral

Routes of Administration

Topical

Extended Properties

Molecular Formula C47H48N3NaO7S2
MW 854.04
Aromatic Rings 5
Heavy Atoms 59
NP-Likeness -0.69

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Membrane staining aid in ophthalmic surgery - - ✓ ✓

Activity Summary

IC50 11 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2X purinoceptor 7
CHEMBL5183
 IC50 6.96 6.2 109.0 5
P2X purinoceptor 7
CHEMBL4805
 IC50 6.27 6.13 536.0 3
Alpha-synuclein
CHEMBL6152
 IC50 5.27 5.27 5400.0 1
THP-1
CHEMBL614245
 IC50 4.71 4.71 19270.0 1
Peritoneal macrophage
CHEMBL5314330
 IC50 4.7 4.7 19770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2X purinoceptor 7 IC50 = 109.0 nM 6.96 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 343.0 nM 6.46 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 407.2 nM 6.39 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 431.6 nM 6.37 Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages asses... 28858765
P2X purinoceptor 7 IC50 = 536.0 nM 6.27 Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibit... 29133043
P2X purinoceptor 7 IC50 = 552.0 nM 6.26 Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as... 28858765
P2X purinoceptor 7 IC50 = 1370.0 nM 5.86 Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibit... 30528164
Alpha-synuclein IC50 = 5400.0 nM 5.27 Inhibition of wild type alpha-synuclein (unknown origin) aggregation expressed i... 29150334
P2X purinoceptor 7 IC50 = 15230.0 nM 4.82 Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages asses... 29133043
THP-1 IC50 = 19270.0 nM 4.71 Antiinflammatory activity in LPS/IFNgamma-differentiated human THP1 cells assess... 29133043
Peritoneal macrophage IC50 = 19770.0 nM 4.7 Antiinflammatory activity in LPS/IFNgamma-differentiated Swiss Webster mouse per... 29133043

Literature References

PubMed DOI Target Context # Activities
29150334 10.1016/j.ejmech.2017.10.002 Alpha-synuclein 16
24900736 10.1021/ml400079h Rattus norvegicus 15
28858765 10.1016/j.ejmech.2017.08.034 P2X purinoceptor 7 8
33401207 10.1016/j.bmc.2020.115975 P2X purinoceptor 7 5
30528164 10.1016/j.bmc.2018.11.036 P2X purinoceptor 7 3
24900736 10.1021/ml400079h P2X purinoceptor 7 2
29133043 10.1016/j.ejmech.2017.10.033 Peritoneal macrophage 2
29133043 10.1016/j.ejmech.2017.10.033 P2X purinoceptor 7 2
29150334 10.1016/j.ejmech.2017.10.002 SH-SY5Y 2
24900736 10.1021/ml400079h Unchecked 1
24900736 10.1021/ml400079h Mus musculus 1
28858765 10.1016/j.ejmech.2017.08.034 Peritoneal macrophage 1
29133043 10.1016/j.ejmech.2017.10.033 THP-1 1
29133043 10.1016/j.ejmech.2017.10.033 Unchecked 1
30528164 10.1016/j.bmc.2018.11.036 Peritoneal macrophage 1

Data from ChEMBL 36 via Core Engine