Compound Detail
CHEMBL572528
CIBACRON BLUE 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
Basic Information
| ChEMBL ID | CHEMBL572528 |
| Name | CIBACRON BLUE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKCWQPZFAFZLBI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
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 1 meas. best 6.7
Ki 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate o... | 19939518 |
| Human immunodeficiency virus type 1 integrase | Ki | = | 2900.0 | nM | 5.54 | Binding affinity to influenza A/Beijing/262/95 H1N1 neuraminidase expressed in b... | 35367706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19939518 | 10.1016/j.ejmech.2009.10.025 | Hematopoietic prostaglandin D synthase | 2 |
| 35367706 | 10.1016/j.ejmech.2022.114282 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine