Compound Detail
CHEMBL4787613
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C[C@]12Cc3cn(-c4ccccc4)nc3C=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 | CHEMBL4787613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCSGCCGLOQXCQL-LQHZEQFVSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
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 | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.89
Kd 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| REH CHEMBL2366320 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Kd | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04389 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| REH | EC50 | = | 1.3 | nM | 8.89 | Cytotoxicity against human REH cells overexpressing GR assessed as reduction in ... | 34046609 |
| Glucocorticoid receptor | Kd | = | 2.2 | nM | 8.66 | Induction of translocation of human glucocorticoid receptor expressed in HEK293T... | 34046609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34046609 | 10.1039/d0md00278j | Glucocorticoid receptor | 2 |
| 34046609 | 10.1039/d0md00278j | REH | 1 |
Data from ChEMBL 36 via Core Engine