Compound Detail
CHEMBL3581633
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Basic Information
| ChEMBL ID | CHEMBL3581633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOHYRKHVFIHGOF-VZBZSUMNSA-N |
2
Targets
5
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
5.86
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.86
EC50 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 7.86 | 7.26 | 13.8 | 2 |
| Estrogen receptor CHEMBL206 | EC50 | 6.95 | 6.95 | 113.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 5.86 | 1000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3350.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8670.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 728.84 | nM | Rattus norvegicus |
| Cmax | 1511.67 | nM | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 4.5 | 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 |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 13.8 | nM | 7.86 | Displacement of fluormone-labeled ES2 from recombinant full length human ERalpha... | 28105283 |
| Estrogen receptor | EC50 | = | 113.0 | nM | 6.95 | Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs... | 25879485 |
| Estrogen receptor | IC50 | = | 220.0 | nM | 6.66 | Downregulation of ERalpha in human MCF7 cells after 4 hrs by Western blot analys... | 28105283 |
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against tamoxifen-resistant human MCF7 cells assessed as reduction ... | 28105283 |
| NON-PROTEIN TARGET | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 28105283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105283 | 10.1021/acsmedchemlett.6b00410 | ADMET | 7 |
| 28105283 | 10.1021/acsmedchemlett.6b00410 | Estrogen receptor | 2 |
| 28105283 | 10.1021/acsmedchemlett.6b00410 | NON-PROTEIN TARGET | 2 |
| 25879485 | 10.1021/acs.jmedchem.5b00054 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine