Compound Detail
CHEMBL4515639
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C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)[C@@H]1CC(CCCCCCCCCC(=O)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)=C2c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4515639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXVIXELBRGYJOW-OCTREFHSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
880.1
MW (Da)
10.24
ALogP
8
HBA
5
HBD
177.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 CHEMBL3544 | Kd | 9.0 | 8.66 | 1.0 | 2 |
| Steroidogenic factor 1 CHEMBL4666 | Kd | 7.91 | 7.91 | 12.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 5 group A member 2 | Kd | = | 1.0 | nM | 9.0 | Binding affinity to human LRH1 LBD (299 to 541 residues) expressed in Escherichi... | 32184971 |
| Nuclear receptor subfamily 5 group A member 2 | Kd | = | 4.8 | nM | 8.32 | Binding affinity to human apo-form LRH1 LBD (299 to 541 residues) expressed in E... | 32184971 |
| Steroidogenic factor 1 | Kd | = | 12.3 | nM | 7.91 | Binding affinity to SF1 LBD (218 to 461 residues) (unknown origin) expressed in ... | 32184971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184971 | 10.1021/acsmedchemlett.9b00442 | Nuclear receptor subfamily 5 group A member 2 | 2 |
| 32184971 | 10.1021/acsmedchemlett.9b00442 | Steroidogenic factor 1 | 1 |
Data from ChEMBL 36 via Core Engine