Compound Detail
CHEMBL1627431
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Basic Information
| ChEMBL ID | CHEMBL1627431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRBSOYMIYWABCH-NNYOOSKESA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
3.10
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.55
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL2093866 | EC50 | 8.55 | 7.4625 | 2.8 | 4 |
| HUVEC CHEMBL613979 | IC50 | 5.11 | 5.11 | 7730.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.0 | 4.0 | 99250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | EC50 | = | 2.79 | nM | 8.55 | Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells | 8627615 |
| Estrogen receptor | EC50 | = | 10.3 | nM | 7.99 | Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells | 8627615 |
| Estrogen receptor | EC50 | = | 146.0 | nM | 6.84 | Affinity for estrogen receptor | 8627615 |
| Estrogen receptor | EC50 | = | 342.0 | nM | 6.47 | Affinity estrogen receptor of MCF-7 human mammary cancer cells | 8627615 |
| HUVEC | IC50 | = | 7730.0 | nM | 5.11 | Inhibitory concentration required against growth of HUVEC cancer cell line | 15456256 |
| MDA-MB-231 | IC50 | = | 99250.0 | nM | 4.0 | Inhibitory concentration against growth of MDA-MB-231 cancer cell line | 15456256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8627615 | 10.1021/jm9508245 | Estrogen receptor | 7 |
| 15456256 | 10.1021/jm049647a | HOP-62 | 1 |
| 15456256 | 10.1021/jm049647a | Tubulin | 1 |
| 15456256 | 10.1021/jm049647a | MDA-MB-231 | 1 |
| 15456256 | 10.1021/jm049647a | HUVEC | 1 |
| 15456256 | 10.1021/jm049647a | HCT-116 | 1 |
| 15456256 | 10.1021/jm049647a | SF-539 | 1 |
| 15456256 | 10.1021/jm049647a | UACC-62 | 1 |
| 15456256 | 10.1021/jm049647a | OVCAR-3 | 1 |
| 15456256 | 10.1021/jm049647a | SN12C | 1 |
| 15456256 | 10.1021/jm049647a | DU-145 | 1 |
| 15456256 | 10.1021/jm049647a | MDA-MB-435 | 1 |
| 15456256 | 10.1021/jm049647a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine