Compound Detail
CHEMBL152799
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CCCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL152799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXMUVIPICRBKOW-SFHVURJKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
4.28
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Tubulin beta chain CHEMBL3394 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 30.0 | nM | 7.52 | In vitro cytotoxicity against L1210 (murine leukemia) cells. | 2299625 |
| Tubulin beta chain | IC50 | = | 1400.0 | nM | 5.85 | 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