Compound Detail
CHEMBL3653231
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COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c(OC)n1
Basic Information
| ChEMBL ID | CHEMBL3653231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBJHBEQDHSREQB-QHCPKHFHSA-N |
1
Targets
2
Activities
1
Assay Types
15
PK Parameters
5
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
6.61
ALogP
7
HBA
0
HBD
82.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 10.15 | 10.125 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36000.0 | mL.min-1.g-1 | Mus musculus |
| CL | 72000.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 35000.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 35000.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 20000.0 | mL.min-1.g-1 | Macaca mulatta |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| T1/2 | 0.65 | hr | Rattus norvegicus |
| T1/2 | 0.2833 | hr | Homo sapiens |
| T1/2 | 0.65 | hr | Mus musculus |
| T1/2 | 0.6667 | hr | Canis lupus familiaris |
| T1/2 | 1.35 | hr | Macaca mulatta |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.07 | nM | 10.15 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.08 | nM | 10.1 | Inhibition of Cy5-labeled p53 derived TFSDLWKLL peptide binding to C-terminal bi... | 30217415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30217415 | 10.1016/j.bmcl.2018.08.027 | Rattus norvegicus | 16 |
| 30217415 | 10.1016/j.bmcl.2018.08.027 | ADMET | 10 |
| 30217415 | 10.1016/j.bmcl.2018.08.027 | SJSA-1 | 5 |
| 30217415 | 10.1016/j.bmcl.2018.08.027 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 30217415 | 10.1016/j.bmcl.2018.08.027 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine