Compound Detail
CHEMBL5207189
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Basic Information
| ChEMBL ID | CHEMBL5207189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MADVKIJUDVHXOT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
400.8
MW (Da)
4.87
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| CT26.WT CHEMBL4513123 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.51 | 5.51 | 3120.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 5.33 | 5.33 | 4710.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.83 | 4.83 | 14950.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.77 | 4.77 | 16930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18200.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18600.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 50369.22 | nM | Rattus norvegicus |
| T1/2 | 1.56 | hr | Rattus norvegicus |
| Tmax | 0.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome c oxidase subunit 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human COX-2 assessed as by fluorescence based microplate reader as... | 35868003 |
| CT26.WT | IC50 | = | 3040.0 | nM | 5.52 | Antiproliferative activity against mouse CT26.WT cells assessed as reduction in ... | 35868003 |
| RKO | IC50 | = | 3120.0 | nM | 5.51 | Antiproliferative activity against human RKO cells assessed as reduction in cell... | 35868003 |
| DNA topoisomerase 1 | IC50 | = | 4420.0 | nM | 5.36 | Inhibition of human topoisomerase I assessed as DNA relaxation using DNA pBR322 ... | 35868003 |
| HGC-27 | IC50 | = | 4710.0 | nM | 5.33 | Antiproliferative activity against human HGC-27 cells assessed as reduction in c... | 35868003 |
| SGC-7901 | IC50 | = | 14950.0 | nM | 4.83 | Antiproliferative activity against human SGC-7901 cells assessed as reduction in... | 35868003 |
| HT-29 | IC50 | = | 16930.0 | nM | 4.77 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 35868003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35868003 | 10.1021/acs.jmedchem.2c00635 | RKO | 22 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | HGC-27 | 21 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | ADMET | 14 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | CT26.WT | 8 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | RAW264.7 | 7 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | DNA topoisomerase 1 | 3 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | Nuclear factor NF-kappa-B complex | 3 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | Unchecked | 2 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | HT-29 | 1 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | SGC-7901 | 1 |
| 35868003 | 10.1021/acs.jmedchem.2c00635 | Cytochrome c oxidase subunit 2 | 1 |
Data from ChEMBL 36 via Core Engine