Compound Detail
CHEMBL149463
3-ACETYLCOUMARIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL149463 |
| Name | 3-ACETYLCOUMARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSPIFKKOBWYOEX-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
188.2
MW (Da)
2.00
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
Ki 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.82 | 6.82 | 151.8 | 1 |
| 5'-nucleotidase CHEMBL5957 | IC50 | 5.33 | 5.33 | 4660.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.84 | 4.84 | 14450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.8 | nM | 8.11 | Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| Carbonic anhydrase 9 | Ki | = | 151.8 | nM | 6.82 | Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| 5'-nucleotidase | IC50 | = | 4660.0 | nM | 5.33 | Inhibition of human recombinant Ecto-5'-nucleotidase | 36599229 |
| Amine oxidase [flavin-containing] B | IC50 | = | 14450.0 | nM | 4.84 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21872365 |
| NON-PROTEIN TARGET | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human SH-SY5Y cells assessed as decrease in cell viability ... | 26232353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26232353 | 10.1016/j.ejmech.2015.07.028 | Amyloid-beta precursor protein | 8 |
| 26232353 | 10.1016/j.ejmech.2015.07.028 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 9857096 | 10.1021/jm980424s | Quinone oxidoreductase | 1 |
| 19932027 | 10.1016/j.bmc.2009.10.047 | Radical scavenging activity | 1 |
| 19932027 | 10.1016/j.bmc.2009.10.047 | Unchecked | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] B | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Amine oxidase [flavin-containing] A | 1 |
| 21872365 | 10.1016/j.ejmech.2011.07.017 | Unchecked | 1 |
| - | 10.1007/s00044-011-9610-8 | NON-PROTEIN TARGET | 1 |
| 27810240 | 10.1016/j.bmcl.2016.10.056 | Mus musculus | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 1 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 12 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 9 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 2 | 1 |
| 36599229 | 10.1016/j.ejmech.2022.115052 | 5'-nucleotidase | 1 |
Data from ChEMBL 36 via Core Engine