Compound Detail
CHEMBL506166
TETRABROMOCATECHOL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL506166 |
| Name | TETRABROMOCATECHOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAUWOBSDSJNJQP-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
425.7
MW (Da)
4.15
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.76
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.06 | 5.06 | 8750.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.76 | 4.76 | 17480.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.54 | 4.54 | 29138.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.53 | 4.53 | 29820.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.49 | 4.49 | 32145.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 6430.0 | nM | 5.19 | Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay | 15387639 |
| HCT-116 | IC50 | = | 8750.0 | nM | 5.06 | Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay | 15387639 |
| Carbonic anhydrase 4 | Ki | = | 17480.0 | nM | 4.76 | Inhibition of human CA4 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 6 | Ki | = | 29138.0 | nM | 4.54 | Inhibition of human CA6 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 2 | Ki | = | 29820.0 | nM | 4.53 | Inhibition of human CA2 using 4NPA as substrate for 3 mins by Lineweaver burk pl... | 22687439 |
| Carbonic anhydrase 1 | Ki | = | 32145.0 | nM | 4.49 | Noncompetitive inhibition of human CA1 using 4NPA as substrate for 3 mins by Lin... | 22687439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15387639 | 10.1021/np0305268 | DLD-1 | 1 |
| 15387639 | 10.1021/np0305268 | HCT-116 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 6 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 4 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 2 | 1 |
| 22687439 | 10.1016/j.ejmech.2012.05.025 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine