Compound Detail
CHEMBL1498
DESOXYCORTICOSTERONE Enter ChEMBL ID:
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C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
Basic Information
| ChEMBL ID | CHEMBL1498 |
| Name | DESOXYCORTICOSTERONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZESRJSPZRDMNHY-YFWFAHHUSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
3.70
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Kd 1 meas. best 7.38
Ki 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Corticosteroid-binding globulin CHEMBL2421 | Ki | 7.65 | 7.65 | 22.4 | 1 |
| Sex hormone-binding globulin CHEMBL3305 | Kd | 7.38 | 7.38 | 41.7 | 1 |
| Solute carrier family 22 member 2 CHEMBL1770032 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Solute carrier family 22 member 3 CHEMBL1770033 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.77 | 4.77 | 17060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.89 | nM | 9.05 | Displacement of [131I]IMTO from CYP450c 11 in Wistar rat adrenal membrane | 18348518 |
| Corticosteroid-binding globulin | Ki | = | 22.39 | nM | 7.65 | Binding affinity to human CBG receptor (corticosteroid-binding globulins) | 15139751 |
| Sex hormone-binding globulin | Kd | = | 41.69 | nM | 7.38 | Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... | 18330978 |
| Solute carrier family 22 member 2 | IC50 | = | 1900.0 | nM | 5.72 | TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT2-expressing HRPE ce... | 9830022 |
| Solute carrier family 22 member 3 | IC50 | = | 8400.0 | nM | 5.08 | TP_TRANSPORTER: inhibition of TEA uptake (TEA: 20 uM) in OCT3-expressing HRPE ce... | 9830022 |
| Bile salt export pump | IC50 | = | 17060.0 | nM | 4.77 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2897467 | 10.1021/jm00401a015 | Glucocorticoid receptor | 7 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 926114 | 10.1021/jm00219a006 | Progesterone receptor | 3 |
| 19772289 | 10.1021/jm900921c | 3-keto-steroid reductase/17-beta-hydroxysteroid dehydrogenase 7 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 3040999 | 10.1021/jm00392a022 | Mineralocorticoid receptor | 2 |
| 2362268 | 10.1021/jm00169a014 | No relevant target | 1 |
| 15139751 | 10.1021/jm030364c | Corticosteroid-binding globulin | 1 |
| 3599019 | 10.1021/jm00390a002 | ADMET | 1 |
| 2897467 | 10.1021/jm00401a015 | Mineralocorticoid receptor | 1 |
| 2897467 | 10.1021/jm00401a015 | Androgen receptor | 1 |
| 2897467 | 10.1021/jm00401a015 | Progesterone receptor | 1 |
| 9651159 | 10.1021/jm970732a | Corticosteroid-binding globulin | 1 |
| 8057280 | 10.1021/jm00041a010 | Sex hormone-binding globulin | 1 |
| 14561088 | 10.1021/jm030861t | Nuclear receptor subfamily 1 group I member 3 | 1 |
| 8474098 | 10.1021/jm00056a002 | Sex hormone-binding globulin | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
| 8667357 | 10.1021/jm950589q | Sex hormone-binding globulin | 1 |
Data from ChEMBL 36 via Core Engine