Compound Detail
CHEMBL4089242
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
CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C(C)=C/C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4089242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPRFHISDQHTCOC-MTXMZVTLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
0.96
ALogP
8
HBA
5
HBD
154.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Methionine aminopeptidase 2 CHEMBL3922 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human HCT116 cells after 96 hrs | 28185457 |
| Methionine aminopeptidase 2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human MetAP2 | 28185457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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