Compound Detail
CHEMBL4845680
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
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(O[C@H]3CCN(CCCF)C3)cc2F)N1CC(F)(F)CO
Basic Information
| ChEMBL ID | CHEMBL4845680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYPDGDGBPYLRFG-DLEQGYHRSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.22
ALogP
4
HBA
2
HBD
51.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 0.3 | nM | 9.52 | Antiproliferative activity against human MCF-7 cells incubated for 72 hrs by Cel... | 34251202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34251202 | 10.1021/acs.jmedchem.1c00847 | Estrogen receptor | 3 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | ADMET | 2 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | MCF7 | 1 |
| 34251202 | 10.1021/acs.jmedchem.1c00847 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine