Compound Detail
CHEMBL3289432
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Basic Information
| ChEMBL ID | CHEMBL3289432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZLKZEOPTRHRHG-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
2.15
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.1
IC50 1 meas. best 4.8
Kd 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | Ki | 5.1 | 5.1 | 7900.0 | 2 |
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Catechol O-methyltransferase CHEMBL2023 | Kd | 4.6 | 4.6 | 25118.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | Ki | = | 7900.0 | nM | 5.1 | Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... | 24847974 |
| Catechol O-methyltransferase | Ki | = | 7943.28 | nM | 5.1 | Inhibition of catalytic activity of human cloned COMT expressed in Escherichia c... | 24847974 |
| Catechol O-methyltransferase | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL2... | 27685665 |
| Catechol O-methyltransferase | Kd | = | 25118.86 | nM | 4.6 | Binding affinity to NHS-PEG4-Biotin-labeled human COMT after 1 hr by surface pla... | 24847974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24847974 | 10.1021/jm500475k | Catechol O-methyltransferase | 7 |
| 27685665 | 10.1021/acs.jmedchem.6b00927 | Catechol O-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine