Compound Detail
CHEMBL5077737
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O=C(CCCc1cn(CCOCCOCCOc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)nn1)OCn1cc(F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5077737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLGKZJDOUFFMKO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
685.7
MW (Da)
1.84
ALogP
15
HBA
4
HBD
217.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.6 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 85000.0 | nM | 4.07 | 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 | No relevant target | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine