Compound Detail
CHEMBL4101697
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 | CHEMBL4101697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKXVKUOGCLJVEZ-GIDUJCDVSA-N |
2
Targets
5
Activities
1
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
5.94
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | IC50 | 9.05 | 8.4975 | 0.9 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 14.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 27.0 | % | Rattus norvegicus |
| CL | 7.0 | % | Canis lupus familiaris |
| F | 78.0 | % | Mus musculus |
| F | 60.0 | % | Rattus norvegicus |
| F | 56.0 | % | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 5.0 | hr | Canis lupus familiaris |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 1.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | IC50 | = | 0.9 | nM | 9.05 | Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by Weste... | 28296398 |
| Estrogen receptor | IC50 | = | 1.8 | nM | 8.74 | Induction of ERalpha degradation in human MCF7 cells after 18 hrs by Western blo... | 28296398 |
| Estrogen receptor | IC50 | = | 2.1 | nM | 8.68 | Induction of ERalpha degradation in human MCF7 cells assessed as inhibition of i... | 28296398 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Displacement of [3H]-estradiol from recombinant human N-terminal His-tagged ERal... | 28296398 |
| Estrogen receptor | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of est... | 28296398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28296398 | 10.1021/acs.jmedchem.6b01468 | Rattus norvegicus | 17 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | Mus musculus | 8 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | Canis familiaris | 8 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | Estrogen receptor | 5 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | MCF7 | 3 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | No relevant target | 2 |
| 28296398 | 10.1021/acs.jmedchem.6b01468 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine