Compound Detail
CHEMBL199952
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COc1cc2c(cc1OC)N(C(=O)OCc1ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H](O)[C@@H]1CCCN1C2=O
Basic Information
| ChEMBL ID | CHEMBL199952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMQXKOXCKLCGPK-MHPIHPPYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
600.6
MW (Da)
2.22
ALogP
9
HBA
5
HBD
204.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LS174T CHEMBL614097 | IC50 | 5.8 | 5.175 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LS174T | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against LS174T human colon cell line after continuous exposure | 16290933 |
| LS174T | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against LS174T human colon cell line after 1 hour of exposure | 16290933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16290933 | 10.1016/j.bmcl.2005.10.017 | LS174T | 2 |
| 16290933 | 10.1016/j.bmcl.2005.10.017 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine