Compound Detail
CHEMBL325372
METHYLPARABEN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL325372 |
| Name | METHYLPARABEN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXCFILQKKLGQFO-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
19
Known Names
Molecular Properties
152.2
MW (Da)
1.18
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
Ki 6 meas. best 6.11
IC50 3 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.11 | 6.11 | 780.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.09 | 6.09 | 820.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.26 | 5.26 | 5500.0 | 1 |
| Amaranthus hypochondriacus CHEMBL613799 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 780.0 | nM | 6.11 | Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 12 | Ki | = | 820.0 | nM | 6.09 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 1 | Ki | = | 2600.0 | nM | 5.58 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 2 | Ki | = | 3400.0 | nM | 5.47 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Carbonic anhydrase 14 | Ki | = | 4100.0 | nM | 5.39 | Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydrat... | 22668600 |
| Carbonic anhydrase 9 | Ki | = | 5500.0 | nM | 5.26 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydrati... | 22668600 |
| Amaranthus hypochondriacus | IC50 | = | 23000.0 | nM | 4.64 | Phytotoxicity against Amaranthus hypochondriacus assessed as inhibition of radic... | 10869195 |
Literature References
Data from ChEMBL 36 via Core Engine