Compound Detail
CHEMBL1978880
METHYL 2,5-DIHYDROXYBENZOATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1978880 |
| Name | METHYL 2,5-DIHYDROXYBENZOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGDPKUKRQHHZTH-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
168.2
MW (Da)
0.88
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.11
IC50 1 meas. best 4.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.09 | 6.09 | 820.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.01 | 4.01 | 98020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 770.0 | nM | 6.11 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 14 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 1 | Ki | = | 820.0 | nM | 6.09 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 12 | Ki | = | 830.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 840.0 | nM | 6.08 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 7 | Ki | = | 8300.0 | nM | 5.08 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Trypanosoma cruzi | IC50 | = | 98020.0 | nM | 4.01 | Trypanosomicidal activity against epimastigote stage of Trypanosoma cruzi CL-B5 ... | 25884114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1584/jpestics.G10-84 | Ralstonia solanacearum | 2 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 14 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 12 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 9 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 7 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 2 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 1 | 1 |
| 25884114 | 10.1016/j.ejmech.2015.03.063 | Trypanosoma cruzi | 1 |
| 25884114 | 10.1016/j.ejmech.2015.03.063 | J774 | 1 |
| 25884114 | 10.1016/j.ejmech.2015.03.063 | ADMET | 1 |
| 26183083 | 10.1016/j.bmcl.2015.07.001 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine