Compound Detail
CHEMBL393201
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CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C(=O)O)C(C)C)cc2Br)cc(Cl)c1O
Basic Information
| ChEMBL ID | CHEMBL393201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LETOFLYMWYPOIY-IBGZPJMESA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
6.25
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.19
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.19 | 6.935 | 65.0 | 2 |
| Thyroid hormone receptor alpha CHEMBL1860 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Thyroid hormone receptor beta CHEMBL1947 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 65.0 | nM | 7.19 | Activity against TRAF-alpha-1 expressed in CHOK1 cells by alkaline phosphatase r... | 17543524 |
| Unchecked | EC50 | = | 210.0 | nM | 6.68 | Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse report... | 17543524 |
| Thyroid hormone receptor alpha | IC50 | = | 670.0 | nM | 6.17 | Binding affinity at human thyroid hormone receptor alpha 1 expressed in CHOK1 ce... | 17543524 |
| Thyroid hormone receptor beta | IC50 | = | 1400.0 | nM | 5.85 | 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