Compound Detail
CHEMBL4172614
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Basic Information
| ChEMBL ID | CHEMBL4172614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKRVLLQKYWVTID-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
1.86
ALogP
4
HBA
1
HBD
70.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2023 | IC50 | 8.4 | 7.1 | 4.0 | 2 |
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| Fu | 0.6 | - | Rattus norvegicus |
| Fu | 8.0 | - | Rattus norvegicus |
| Fu | 77.0 | - | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 3.981 | nM | 8.4 | Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell ... | 30272964 |
| Catechol O-methyltransferase | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cel... | 30272964 |
| Catechol O-methyltransferase | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell ... | 30272964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30272964 | 10.1021/acs.jmedchem.8b01126 | ADMET | 14 |
| 30272964 | 10.1021/acs.jmedchem.8b01126 | Rattus norvegicus | 6 |
| 30272964 | 10.1021/acs.jmedchem.8b01126 | Catechol O-methyltransferase | 4 |
| 30272964 | 10.1021/acs.jmedchem.8b01126 | Unchecked | 2 |
| 30272964 | 10.1021/acs.jmedchem.8b01126 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 30272964 | 10.1021/acs.jmedchem.8b01126 | ATP-binding cassette sub-family C member 2 | 2 |
Data from ChEMBL 36 via Core Engine