Compound Detail
CHEMBL2022651
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@]12Cc3cnn(-c4ccccc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL2022651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SINJKCDQGBIVLB-LQHZEQFVSA-N |
3
Targets
5
Activities
3
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.32
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.2
EC50 1 meas. best 8.64
Kd 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.2 | 8.02 | 0.6 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Kd | 8.66 | 8.66 | 2.2 | 1 |
| REH CHEMBL2366320 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2484.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1357.57 | nM | Rattus norvegicus |
| T1/2 | 0.04444 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.63 | nM | 9.2 | Transrepression activity at glucocorticoid receptor in human H292 cells assessed... | 22465636 |
| Glucocorticoid receptor | Kd | = | 2.2 | nM | 8.66 | Induction of translocation of human glucocorticoid receptor expressed in HEK293T... | 34046609 |
| REH | EC50 | = | 2.3 | nM | 8.64 | Cytotoxicity against human REH cells overexpressing GR assessed as reduction in ... | 34046609 |
| Glucocorticoid receptor | IC50 | = | 3.23 | nM | 8.49 | Transactivation activity at glucocorticoid receptor in rat H4II-E cells assessed... | 22465636 |
| Glucocorticoid receptor | IC50 | = | 143.0 | nM | 6.84 | Transactivation activity at glucocorticoid receptor in human HepG2 cells assesse... | 22465636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Glucocorticoid receptor | 6 |
| 22465636 | 10.1016/j.bmcl.2012.03.015 | Rattus norvegicus | 4 |
| 34046609 | 10.1039/d0md00278j | Glucocorticoid receptor | 2 |
| 34046609 | 10.1039/d0md00278j | REH | 1 |
Data from ChEMBL 36 via Core Engine