Compound Detail
CHEMBL376628
BENGAMIDE E Enter ChEMBL ID:
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CO[C@@H](C(=O)N[C@H]1CCCCNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
Basic Information
| ChEMBL ID | CHEMBL376628 |
| Name | BENGAMIDE E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBOZJYBWSKZELU-XMBAGFDESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
-0.92
ALogP
6
HBA
5
HBD
128.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.42 | 7.82 | 3.8 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 8.42 | 8.41 | 3.8 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 3.8 | nM | 8.42 | Cytotoxicity against human MDA-MB-435 cells | 28185457 |
| HCT-116 | IC50 | = | 3.8 | nM | 8.42 | Antiproliferative activity against human HCT116 cells after 96 hrs | 28185457 |
| MDA-MB-435 | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 28185457 |
| HCT-116 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay | 22705020 |
| Unchecked | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of LPS-stimulated NFkappaB activation transfected in mouse RAW264.7 c... | 22705020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22705020 | 10.1016/j.bmc.2012.05.043 | Unchecked | 3 |
| 17253846 | 10.1021/np060462b | ADMET | 2 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | MDA-MB-435 | 2 |
| 17253846 | 10.1021/np060462b | MC-38 | 1 |
| 10346943 | 10.1021/np980330l | Candida albicans | 1 |
| 10346943 | 10.1021/np980330l | Saccharomyces cerevisiae | 1 |
| 22705020 | 10.1016/j.bmc.2012.05.043 | RAW264.7 | 1 |
| 22705020 | 10.1016/j.bmc.2012.05.043 | HCT-116 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine