Compound Detail
CHEMBL5612773
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Basic Information
| ChEMBL ID | CHEMBL5612773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDDRFPLVFXCZII-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
4.87
ALogP
4
HBA
0
HBD
48.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KYSE-70 cell line CHEMBL614012 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
| KYSE-30 CHEMBL4513130 | IC50 | 7.89 | 7.885 | 13.0 | 2 |
| MGC-803 CHEMBL3706566 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| KYSE-450 CHEMBL1075488 | IC50 | 7.72 | 7.72 | 19.2 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| KYSE-270 CHEMBL1075486 | IC50 | 7.38 | 7.38 | 41.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KYSE-70 cell line | IC50 | = | 7.792 | nM | 8.11 | Antiproliferative activity against human KYSE-70 cells assessed as inhibition of... | 38901104 |
| KYSE-30 | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... | 38901104 |
| KYSE-30 | IC50 | = | 13.15 | nM | 7.88 | Antiproliferative activity against human KYSE-30 cells assessed as inhibition of... | 38901104 |
| MGC-803 | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human MGC-803 cells assessed as inhibition of... | 38901104 |
| KYSE-450 | IC50 | = | 19.16 | nM | 7.72 | Antiproliferative activity against human KYSE-450 cells assessed as inhibition o... | 38901104 |
| HCT-116 | IC50 | = | 26.0 | nM | 7.58 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38901104 |
| KYSE-270 | IC50 | = | 41.76 | nM | 7.38 | Antiproliferative activity against human KYSE-270 cells assessed as inhibition o... | 38901104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38901104 | 10.1016/j.ejmech.2024.116611 | KYSE-30 | 26 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | KYSE-70 cell line | 11 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | ADMET | 11 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | Unchecked | 8 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | Tubulin | 6 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | Tubulin beta | 2 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | MGC-803 | 1 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | HCT-116 | 1 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | KYSE-270 | 1 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | KYSE-450 | 1 |
| 38901104 | 10.1016/j.ejmech.2024.116611 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine