Compound Detail
CHEMBL346002
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
CCCC(=O)N[C@H]1CCc2cc(OC(=O)CCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Basic Information
| ChEMBL ID | CHEMBL346002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBDMGJVHUXNTOR-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.06
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 70.0 | nM | 7.16 | In vitro cytotoxicity against L1210 (murine leukemia) cells. | 2299625 |
| Tubulin beta chain | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory effect on the polymerization of purified bovine brain tubulin. | 2299625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2299625 | 10.1021/jm00164a015 | Tubulin beta chain | 1 |
| 2299625 | 10.1021/jm00164a015 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine