Compound Detail
CHEMBL4061080
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CO[C@@H](C(=O)N[C@H]1CC[C@H](OC(=O)CCCCCCCCCCC(C)C)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C
Basic Information
| ChEMBL ID | CHEMBL4061080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAFXVULEXBWULF-POFAQTEGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
3.16
ALogP
8
HBA
5
HBD
154.4
PSA (Ų)
0.08
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Methionine aminopeptidase 1 CHEMBL2474 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 0.3 | nM | 9.52 | Cytotoxicity against human MDA-MB-435 cells assessed as reduction in cell viabil... | 28185457 |
| HCT-116 | IC50 | = | 0.8 | nM | 9.1 | Antiproliferative activity against human HCT116 cells after 96 hrs | 28185457 |
| Methionine aminopeptidase 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human MetAP1 | 28185457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28185457 | 10.1021/acs.jnatprod.6b00970 | MDA-MB-435 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | HCT-116 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | Methionine aminopeptidase 1 | 1 |
| 28185457 | 10.1021/acs.jnatprod.6b00970 | Methionine aminopeptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine