Compound Detail
CHEMBL134193
CIBACRON BLUE 3GA Enter ChEMBL ID:
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)[O-])n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL134193 |
| Name | CIBACRON BLUE 3GA |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIRKGWILHWJIMS-UHFFFAOYSA-K |
| Parent Compound | CHEMBL572528 |
| Active Moiety | CHEMBL572528 |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
774.2
MW (Da)
3.85
ALogP
15
HBA
7
HBD
298.0
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.02
Kd 2 meas. best 5.8
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 1 CHEMBL2530 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | Kd | 5.54 | 5.54 | 2900.0 | 1 |
| P2X purinoceptor 1 CHEMBL2530 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Alpha-(1,6)-fucosyltransferase CHEMBL3596087 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| P2X purinoceptor 4 CHEMBL2818 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 1 | Kd | = | 1600.0 | nM | 5.8 | Dissociation constant of the compound at P2X purinoceptor 1 (P2X1) from rat vas ... | 12213051 |
| P2Y purinoceptor 1 | Kd | = | 2900.0 | nM | 5.54 | The compound was evaluated for antagonistic activity at P2Y purinoceptor 1 (P2Y1... | 12213051 |
| P2X purinoceptor 1 | IC50 | = | 9600.0 | nM | 5.02 | The compound was evaluated for antagonist activity against P2X purinoceptor 1 (P... | 12213051 |
| Alpha-(1,6)-fucosyltransferase | Ki | = | 11000.0 | nM | 4.96 | Inhibition of FucT-8 in human blood platelets | - |
| P2X purinoceptor 4 | IC50 | = | 40000.0 | nM | 4.4 | Antagonist activity against rat P2X4 receptor expressed in Xenopus laevis oocyte... | 21207957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213051 | 10.1021/jm020046y | P2X purinoceptor 1 | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 1 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| - | 10.1039/C4MD00086B | Alpha-(1,6)-fucosyltransferase | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine