Compound Detail
CHEMBL2089139
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
CC[C@]1(O)c2cc3n(c(=O)c2CO[C@H]1OC(=O)CCC(=O)O)Cc1cc2ccccc2nc1-3
Basic Information
| ChEMBL ID | CHEMBL2089139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFFZUHZKIWEATE-ZEQRLZLVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.29
ALogP
8
HBA
2
HBD
128.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.58 | 6.58 | 264.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.51 | 6.51 | 308.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 264.0 | nM | 6.58 | Antiproliferative activity against human HCT116 cells after 3 days by MTT assay | 23084702 |
| A549 | IC50 | = | 308.0 | nM | 6.51 | Antiproliferative activity against human A549 cells after 3 days by MTT assay | 23084702 |
| MDA-MB-435 | IC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against human MDA-MB-435 cells after 3 days by MTT as... | 23084702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23084702 | 10.1016/j.ejmech.2012.07.050 | A549 | 1 |
| 23084702 | 10.1016/j.ejmech.2012.07.050 | HCT-116 | 1 |
| 23084702 | 10.1016/j.ejmech.2012.07.050 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine