Compound Detail
CHEMBL1087753
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C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1087753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCYZHONUJBNDJH-UXEVJXGNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
455.7
MW (Da)
7.46
ALogP
3
HBA
2
HBD
52.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774 CHEMBL614123 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| Hepatic sodium/bile acid cotransporter CHEMBL5287 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774 | IC50 | = | 300.0 | nM | 6.52 | Antiinflammatory activity against mouse J774 cells assessed as inhibition of LPS... | 26915998 |
| Leishmania braziliensis | IC50 | = | 4120.0 | nM | 5.38 | Antiparasitic activity against Leishmania braziliensis assessed as inhibition of... | 25240731 |
| Hepatic sodium/bile acid cotransporter | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of HBV subgenotype D3 [3H]-myr-preS1 (2 to 48 residues) peptide bindi... | 36111355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26915998 | 10.1021/acs.jnatprod.5b00709 | J774 | 7 |
| 25240731 | 10.1016/j.bmc.2014.08.023 | Leishmania braziliensis | 4 |
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 1 |
| 19839605 | 10.1021/np9003245 | ADMET | 1 |
| 25240731 | 10.1016/j.bmc.2014.08.023 | Unchecked | 1 |
| 25240731 | 10.1016/j.bmc.2014.08.023 | J774.A1 | 1 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Hepatic sodium/bile acid cotransporter | 1 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine