Compound Detail
CHEMBL4216525
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C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4216525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZUGIFAYWNNSAO-XPOGPMDLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
3.59
ALogP
4
HBA
1
HBD
54.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| B-cell line CHEMBL614724 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| Murine T-cell line CHEMBL614766 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 1120.0 | nM | 5.95 | Antileishmanial activity against Leishmania amazonensis promastigotes infected i... | 37421889 |
| B-cell line | IC50 | = | 13500.0 | nM | 4.87 | Immunosuppressive activity in C57BL/6 mouse B cells assessed as inhibition of LP... | 30059216 |
| Murine T-cell line | IC50 | = | 16800.0 | nM | 4.78 | Immunosuppressive activity in C57BL/6 mouse T cells assessed as inhibition of Co... | 30059216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30059216 | 10.1021/acs.jnatprod.8b00324 | HepG2 | 1 |
| 30059216 | 10.1021/acs.jnatprod.8b00324 | MCF7 | 1 |
| 30059216 | 10.1021/acs.jnatprod.8b00324 | HT-29 | 1 |
| 30059216 | 10.1021/acs.jnatprod.8b00324 | HeLa | 1 |
| 30059216 | 10.1021/acs.jnatprod.8b00324 | Murine T-cell line | 1 |
| 30059216 | 10.1021/acs.jnatprod.8b00324 | B-cell line | 1 |
| 31789520 | 10.1021/acs.jnatprod.9b00532 | 5-hydroxytryptamine receptor 1A | 1 |
| 37421889 | 10.1016/j.ejmech.2023.115609 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine