Compound Detail
CHEMBL1668605
1,2,4-TRIMETHOXYBENZENE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1668605 |
| Name | 1,2,4-TRIMETHOXYBENZENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGIQIOSHSMJYJP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
168.2
MW (Da)
1.71
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.84 | 5.84 | 1430.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.39 | 5.39 | 4060.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.22 | 5.22 | 5960.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 14 | Ki | = | 630.0 | nM | 6.2 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 2 | Ki | = | 1430.0 | nM | 5.84 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 21282059 |
| Carbonic anhydrase 7 | Ki | = | 3700.0 | nM | 5.43 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 4060.0 | nM | 5.39 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 21282059 |
| Carbonic anhydrase 1 | Ki | = | 5960.0 | nM | 5.22 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 21282059 |
| Carbonic anhydrase 12 | Ki | = | 7800.0 | nM | 5.11 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 21282059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21282059 | 10.1016/j.bmc.2011.01.016 | Carbonic anhydrase 1 | 1 |
| 21282059 | 10.1016/j.bmc.2011.01.016 | Carbonic anhydrase 2 | 1 |
| 21282059 | 10.1016/j.bmc.2011.01.016 | Carbonic anhydrase 9 | 1 |
| 21282059 | 10.1016/j.bmc.2011.01.016 | Carbonic anhydrase 12 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 14 | 1 |
| 22668600 | 10.1016/j.bmc.2012.05.019 | Carbonic anhydrase 7 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | MCF7 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HCT-116 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HepG2 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HL-60 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine