Compound Detail
CHEMBL4204230
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C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5cccc(Cl)c5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL4204230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOSZTAHDEDLTLQ-AZKQZHLXSA-N |
3
Targets
4
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.0
MW (Da)
4.25
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.74
IC50 1 meas. best 10.1
Ki 1 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.12 | 9.12 | 0.8 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUClast | 0.118 | hr.nmol/ml | Rattus norvegicus |
| AUClast | 871.2 | hr.nmol/g | Rattus norvegicus |
| Cmax | 110.0 | nM | Rattus norvegicus |
| Cmax | 64.26 | nmol/g | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 0.08 | nM | 10.1 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 29741897 |
| Glucocorticoid receptor | Ki | = | 0.76 | nM | 9.12 | Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor... | 29741897 |
| Glucocorticoid receptor | EC50 | = | 1.8 | nM | 8.74 | Induction of nuclear translocation of human recombinant ProLabel-tagged glucocor... | 29741897 |
| Mineralocorticoid receptor | EC50 | = | 2.5 | nM | 8.6 | Induction of nuclear translocation of human recombinant ProLabel-tagged mineralo... | 29741897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29741897 | 10.1021/acs.jmedchem.7b01873 | ADMET | 6 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Rattus norvegicus | 6 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Glucocorticoid receptor | 2 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | No relevant target | 1 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Mineralocorticoid receptor | 1 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Unchecked | 1 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine