Compound Detail
CHEMBL5415097
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CCc1c2c(nc3ccc(OC(=O)OCCSSCCOCCOCCOc4cc(O)c(C(=O)CCc5ccc(O)cc5)c(O)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL5415097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKSSVKSKYPHMMP-DXQCBLCSSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
917.0
MW (Da)
6.58
ALogP
18
HBA
4
HBD
222.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 34.08 | nM | 7.47 | Cytotoxicity against human HCT-116 cells incubated for 48 hrs by SRB assay | 37413981 |
| HT-29 | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human HT-29 cells incubated for 48 hrs by SRB assay | 37413981 |
| COLO 205 | IC50 | = | 570.0 | nM | 6.24 | Cytotoxicity against human COLO 205 cells incubated for 48 hrs by SRB assay | 37413981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37413981 | 10.1021/acs.jmedchem.3c00476 | ADMET | 18 |
| 37413981 | 10.1021/acs.jmedchem.3c00476 | HCT-116 | 1 |
| 37413981 | 10.1021/acs.jmedchem.3c00476 | HT-29 | 1 |
| 37413981 | 10.1021/acs.jmedchem.3c00476 | COLO 205 | 1 |
| 37413981 | 10.1021/acs.jmedchem.3c00476 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine