Compound Detail
CHEMBL236500
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
Cc1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(C(C)C)c1O
Basic Information
| ChEMBL ID | CHEMBL236500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIPJDYIHXFNJAE-FQEVSTJZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.3
MW (Da)
5.91
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.77
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.77 | 6.365 | 170.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 170.0 | nM | 6.77 | Activity against TRAF-alpha-1 expressed in CHOK1 cells by alkaline phosphatase r... | 17543524 |
| Unchecked | EC50 | = | 1100.0 | nM | 5.96 | Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse report... | 17543524 |
| Thyroid hormone receptor alpha | IC50 | = | 1500.0 | nM | 5.82 | Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 ce... | 17543524 |
| Thyroid hormone receptor beta | IC50 | = | 2600.0 | nM | 5.58 | Binding affinity at human thyroid hormone receptor beta-1 expressed in CHOK1 cel... | 17543524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17543524 | 10.1016/j.bmcl.2007.05.049 | Unchecked | 5 |
| 17543524 | 10.1016/j.bmcl.2007.05.049 | Thyroid hormone receptor alpha | 1 |
| 17543524 | 10.1016/j.bmcl.2007.05.049 | Thyroid hormone receptor beta | 1 |
Data from ChEMBL 36 via Core Engine