Compound Detail
CHEMBL234988
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Nc1c(C(=O)NCC(O)(CC2(c3cc(F)ccc3Cl)CCC2)C(F)(F)F)cnn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL234988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXFVXOJMNXCVDD-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.9
MW (Da)
4.78
ALogP
5
HBA
3
HBD
93.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
EC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.43 | 8.25 | 3.7 | 4 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.82 | 7.79 | 15.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 3.715 | nM | 8.43 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | IC50 | = | 4.266 | nM | 8.37 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | IC50 | = | 4.786 | nM | 8.32 | Binding affinity to glucocorticoid receptor | 17616395 |
| Glucocorticoid receptor | IC50 | = | 13.18 | nM | 7.88 | Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB tra... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 15.14 | nM | 7.82 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
| Glucocorticoid receptor | EC50 | = | 17.38 | nM | 7.76 | Agonist activity at glucocorticoid receptor in human A549 cells by MMTV transact... | 17616395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Glucocorticoid receptor | 12 |
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Progesterone receptor | 2 |
| 17616395 | 10.1016/j.bmcl.2007.06.066 | Androgen receptor | 2 |
Data from ChEMBL 36 via Core Engine