Compound Detail
CHEMBL446079
BENGAMIDE B Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1
Basic Information
| ChEMBL ID | CHEMBL446079 |
| Name | BENGAMIDE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFRKTXMXGDERHT-UCDUEDMDSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
3.65
ALogP
8
HBA
4
HBD
145.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.3 | 6.3 | 500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay | 22705020 |
| MDA-MB-435 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 28185457 |
| Unchecked | IC50 | = | 85.0 | nM | 7.07 | Inhibition of LPS-stimulated NFkappaB activation transfected in mouse RAW264.7 c... | 22705020 |
| RAW264.7 | IC50 | = | 500.0 | nM | 6.3 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 22705020 |
| RAW264.7 | IC50 | = | 500.0 | nM | 6.3 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 22705020 |
| RAW264.7 | IC50 | = | 500.0 | nM | 6.3 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 22705020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22705020 | 10.1016/j.bmc.2012.05.043 | RAW264.7 | 9 |
| 22705020 | 10.1016/j.bmc.2012.05.043 | Unchecked | 2 |
| 23634668 | 10.1021/jm400227z | Unchecked | 2 |
| - | 10.1021/np970050q | Candida | 1 |
| 10346943 | 10.1021/np980330l | Candida albicans | 1 |
| 10346943 | 10.1021/np980330l | Saccharomyces cerevisiae | 1 |
| 22705020 | 10.1016/j.bmc.2012.05.043 | HCT-116 | 1 |
| 23634668 | 10.1021/jm400227z | Methionine aminopeptidase 1 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | MDA-MB-435 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine