Compound Detail
CHEMBL4169762
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CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4169762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNOUJORPHZOBFA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
5.04
ALogP
6
HBA
2
HBD
90.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex CHEMBL3137287 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Pfeiffer CHEMBL4296489 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 439.0 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EZH1/SUZ12/EED/AEBP2/RBBP4 complex | IC50 | = | 6.1 | nM | 8.21 | Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP4... | 29456795 |
| Pfeiffer | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity against human Pfeiffer cells assessed as decrease in cell viability... | 29456795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456795 | 10.1021/acsmedchemlett.7b00437 | ADMET | 2 |
| 29456795 | 10.1021/acsmedchemlett.7b00437 | Mus musculus | 1 |
| 29456795 | 10.1021/acsmedchemlett.7b00437 | EZH1/SUZ12/EED/AEBP2/RBBP4 complex | 1 |
| 29456795 | 10.1021/acsmedchemlett.7b00437 | Pfeiffer | 1 |
Data from ChEMBL 36 via Core Engine