Compound Detail
CHEMBL5411835
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Basic Information
| ChEMBL ID | CHEMBL5411835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFHFOKYUKSODFR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
3.41
ALogP
7
HBA
2
HBD
95.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HGC-27 CHEMBL1075463 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 6.57 | 6.57 | 270.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 367.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 2280.12 | ng.hr.mL-1 | Mus musculus |
| CL | 113.6 | mL.min-1.g-1 | Mus musculus |
| CL | 0.0749 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.2033 | hr | Mus musculus |
| T1/2 | 2.82 | hr | Mus musculus |
| Tmax | 33.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HGC-27 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against human HGC-27 cells measured after 72 hrs by MTT assay | 37698518 |
| HCT-116 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human HCT-116 cells measured after 72 hrs by MTT assay | 37698518 |
| HepG2 | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human HepG2 cells measured after 72 hrs by MTT assay | 37698518 |
| Dihydrofolate reductase | IC50 | = | 270.2 | nM | 6.57 | Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH b... | 37698518 |
| MCF7 | IC50 | = | 580.0 | nM | 6.24 | Cytotoxicity against human MCF7 cells measured after 72 hrs by MTT assay | 37698518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37698518 | 10.1021/acs.jmedchem.3c00891 | ADMET | 25 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Staphylococcus aureus | 12 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Escherichia coli | 4 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Dihydrofolate reductase | 2 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Staphylococcus epidermidis | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Acinetobacter baumannii | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | Enterococcus faecalis | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | MCF7 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HGC-27 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HCT-116 | 1 |
| 37698518 | 10.1021/acs.jmedchem.3c00891 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine