Compound Detail
CHEMBL461415
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
CC12CC3CC(C)(C1)CC(c1cc(-c4ccc(/C=C/C(=O)O)cc4Cl)ccc1O)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL461415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIXYWCRPNNUEHU-XBXARRHUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.0
MW (Da)
7.06
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 0 group B member 2 CHEMBL5603 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| KG-1 CHEMBL612264 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 0 group B member 2 | IC50 | = | 500.0 | nM | 6.3 | Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintill... | 18759424 |
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of SHP2 overexpressed in human KG1 cells | 18759424 |
| NON-PROTEIN TARGET | IC50 | = | 3600.0 | nM | 5.44 | Antiproliferative activity against human H292 cells after 72 hrs by MTT assay | 18759424 |
| KG-1 | IC50 | = | 13500.0 | nM | 4.87 | Induction of apoptosis in human KG1 cells after 48 hrs by acridine orange staini... | 18759424 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18759424 | 10.1021/jm800456k | KG-1 | 4 |
| 18759424 | 10.1021/jm800456k | NON-PROTEIN TARGET | 4 |
| 18759424 | 10.1021/jm800456k | Nuclear receptor subfamily 0 group B member 2 | 2 |
| 18759424 | 10.1021/jm800456k | DU-145 | 2 |
| 18759424 | 10.1021/jm800456k | MDA-MB-231 | 2 |
| 18759424 | 10.1021/jm800456k | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine