Compound Detail
CHEMBL4849978
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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)N1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4849978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALLRPIPLWLLBGX-CRICUBBOSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.74
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 848.88 | ng.hr.mL-1 | Mus musculus |
| AUC | 13629.24 | ng.hr.mL-1 | Mus musculus |
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.5 | nM | 9.3 | Antiproliferation activity against human MCF7 cells assessed as reduction in cel... | 34425201 |
| Estrogen receptor | IC50 | = | 11.0 | nM | 7.96 | Displacement of fluorescein PGC1alpha from recombinant ERalpha (unknown origin) | 34425201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34425201 | 10.1016/j.bmcl.2021.128335 | ADMET | 11 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | Estrogen receptor | 5 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | MCF7 | 3 |
| 34425201 | 10.1016/j.bmcl.2021.128335 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine