Compound Detail
CHEMBL5081736
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O=C(CCCCCN1C(=O)CC(SCCOCCOCCOc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C1=O)OCn1cc(F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5081736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNHONANMUWBVLV-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
775.8
MW (Da)
2.64
ALogP
15
HBA
4
HBD
224.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.36
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 43700.0 | nM | 4.36 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... | 33819035 |
| HCT-116 | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33819035 |
| HCT-116 | IC50 | = | 82800.0 | nM | 4.08 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33819035 |
| HT-29 | IC50 | = | 86900.0 | nM | 4.06 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... | 33819035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33819035 | 10.1021/acs.jmedchem.0c00897 | ADMET | 2 |
| 33819035 | 10.1021/acs.jmedchem.0c00897 | HCT-116 | 2 |
| 33819035 | 10.1021/acs.jmedchem.0c00897 | HT-29 | 2 |
| 33819035 | 10.1021/acs.jmedchem.0c00897 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine