Compound Detail
CHEMBL491001
AMORPHISPIRONONE Enter ChEMBL ID:
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COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL491001 |
| Name | AMORPHISPIRONONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEEWCETYCHIPHH-FHJLPGHOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.84
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.13 | 4.995 | 7390.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7390.0 | nM | 5.13 | Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells by SEAP... | 18841906 |
| Unchecked | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells by SEAP r... | 18841906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8350086 | 10.1021/np50096a006 | Raji | 7 |
| 8350086 | 10.1021/np50096a006 | Unchecked | 4 |
| 8350086 | 10.1021/np50096a006 | Mus musculus | 3 |
| 18841906 | 10.1021/np800383q | Unchecked | 2 |
| 8326318 | 10.1021/np50095a005 | A549 | 1 |
| 8326318 | 10.1021/np50095a005 | HCT-8 | 1 |
| 8326318 | 10.1021/np50095a005 | TE-671 | 1 |
| 8326318 | 10.1021/np50095a005 | P388 | 1 |
| 8326318 | 10.1021/np50095a005 | RPMI-7951 | 1 |
| 8326318 | 10.1021/np50095a005 | KB | 1 |
Data from ChEMBL 36 via Core Engine