Compound Detail
CHEMBL275066
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL275066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEULWJSKCVACTH-UHFFFAOYSA-N |
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
144.2
MW (Da)
1.87
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Kd 1 meas. best 6.52
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 5.14 | 1000.0 | 4 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | Kd | = | 300.0 | nM | 6.52 | Binding affinity to C-terminal His4-tagged CYP2B4 dH/H226Y mutant (unknown origi... | 21502194 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison ... | - |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group o... | - |
| Nitric oxide synthase, inducible | IC50 | = | 8000.0 | nM | 5.1 | Compound was tested for inhibition of inducible Nitric oxide synthase in activat... | - |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of calmodulin-dependent bovine neuronal NOS using [3H]-arginine as su... | 25489882 |
| Cytochrome P450 3A4 | IC50 | = | 52500.0 | nM | 4.28 | null: Microsomal preparation: One lobe of fresh pig liver is obtained (e.g., at ... | - |
| Cytochrome P450 3A4 | IC50 | = | 52500.0 | nM | 4.28 | In vitro ATRA 4-Hydroxylase Activity Assay: All procedures were carried out unde... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4020834 | 10.1021/jm00146a028 | Unchecked | 4 |
| 4020834 | 10.1021/jm00146a028 | Epoxide hydrolase 1 | 2 |
| 10411471 | 10.1021/jm990073x | Serine/threonine-protein kinase mTOR | 1 |
| 4020834 | 10.1021/jm00146a028 | No relevant target | 1 |
| - | 10.1016/0960-894X(95)00317-M | Nitric oxide synthase, inducible | 1 |
| 18477512 | 10.1016/j.bmc.2008.04.036 | Nitric oxide synthase 1 | 1 |
| 22098494 | 10.1021/jm201407j | No relevant target | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 25036789 | 10.1016/j.ejmech.2014.06.078 | No relevant target | 1 |
| 25489882 | 10.1021/jm501719e | Unchecked | 1 |
| 21502194 | 10.1124/dmd.111.039719 | ADMET | 1 |
| 33557523 | 10.1021/acs.jmedchem.0c01968 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33557523 | 10.1021/acs.jmedchem.0c01968 | HEK-293T | 1 |
| 36105338 | 10.1021/acsmedchemlett.2c00256 | Glutaminyl-peptide cyclotransferase-like protein | 1 |
| 36105338 | 10.1021/acsmedchemlett.2c00256 | Glutaminyl-peptide cyclotransferase | 1 |
Data from ChEMBL 36 via Core Engine