Compound Detail
CHEMBL3234863
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](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(C3(c4ccccc4)CC3)o2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3234863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYSJAKSFBLSTEX-ACSYHNTCSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
5.33
ALogP
6
HBA
0
HBD
85.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 89.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| Vd | 1.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 82.0 | nM | 7.09 | Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter... | 24630411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Rattus norvegicus | 5 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Liver microsome | 2 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Unchecked | 2 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Mineralocorticoid receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Androgen receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Estrogen receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Glucocorticoid receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Progesterone receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 3A4 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 2D6 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 2C9 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine