Compound Detail
CHEMBL1640
TRYPAN BLUE 💊 Approved Drug
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💊 Approved Drug
Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1640 |
| Name | TRYPAN BLUE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | GLNADSQYFUSGOU-GPTZEZBUSA-J |
| Parent Compound | CHEMBL1089641 |
| Active Moiety | CHEMBL1089641 |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
13
Known Names
1
Mechanisms
Molecular Properties
872.9
MW (Da)
6.67
ALogP
16
HBA
8
HBD
359.4
PSA (Ų)
0.04
QED
4
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2004 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Diagnostic | - | - | ✓ | ✓ |
ATC Classification
S01KX02
trypan blue
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS
Activity Summary
IC50 8 meas. best 7.3
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.2 | 50.0 | 3 |
| Unchecked CHEMBL612545 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Tyrosine-protein phosphatase 1 CHEMBL4452 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of VGLUT | 20303751 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Inhibition of rat brain VGLUT assessed as inhibition of [3H]glutamate uptake int... | 24686010 |
| Unchecked | Ki | = | 50.0 | nM | 7.3 | Inhibition of VGLUT (unknown origin) | 24424130 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Competitive inhibition of rat brain VGLUT assessed as inhibition of [3H]glutamat... | 24686010 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human PTPase 1B | 15050628 |
| Tyrosine-protein phosphatase 1 | IC50 | = | 7400.0 | nM | 5.13 | Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1 | 15050628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20014752 | 10.1021/tx900326k | Hepatotoxicity | 3 |
| 24686010 | 10.1016/j.ejmech.2014.03.056 | Unchecked | 2 |
| 12213051 | 10.1021/jm020046y | P2Y purinoceptor 2 | 1 |
| 12213051 | 10.1021/jm020046y | Unchecked | 1 |
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Unchecked | 1 |
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Tyrosine-protein phosphatase 1 | 1 |
| 10514305 | 10.1021/np990092+ | ADMET | 1 |
| 20303751 | 10.1016/j.bmcl.2009.10.020 | Unchecked | 1 |
| 24424130 | 10.1016/j.bmcl.2013.12.086 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine