Compound Detail
CHEMBL5550018
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Basic Information
| ChEMBL ID | CHEMBL5550018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWPDOAPBJDUXDW-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.95
ALogP
4
HBA
1
HBD
90.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Kd 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.89 | 6.615 | 130.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 6.08 | 5.415 | 830.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Kd | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.16 | hr | Rattus norvegicus |
| Tmax | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibition of DHT induced androgen receptor transcription in human LNCaP cells c... | 38385428 |
| Androgen receptor | IC50 | = | 458.0 | nM | 6.34 | Binding affinity to androgen receptor LBD (unknown origin) incubated for 2 hrs b... | 38385428 |
| Glucocorticoid receptor | IC50 | = | 830.0 | nM | 6.08 | Inhibition of glucocorticoid receptor transcription in human PC-3 cells cotransf... | 38385428 |
| Glucocorticoid receptor | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to his tagged glucocorticoid receptor (unknown origin) assessed... | 38385428 |
| Glucocorticoid receptor | IC50 | = | 17810.0 | nM | 4.75 | Antagonist activity at glucocorticoid receptor in human HeLa cells incubated for... | 38385428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38385428 | 10.1021/acs.jmedchem.3c01668 | Glucocorticoid receptor | 8 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | CWR22R | 7 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | Androgen receptor | 6 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | ADMET | 4 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | Unchecked | 3 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | LNCaP | 1 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | LNCaP C4-2 | 1 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | DU-145 | 1 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | PC-3 | 1 |
| 38385428 | 10.1021/acs.jmedchem.3c01668 | COS-7 | 1 |
Data from ChEMBL 36 via Core Engine