Compound Detail
CHEMBL4876731
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Basic Information
| ChEMBL ID | CHEMBL4876731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDSGTIBAERHZFU-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
2.79
ALogP
7
HBA
2
HBD
104.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| H22 CHEMBL614998 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 49.0 | nM | 7.31 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 33676300 |
| H22 | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against mouse H22 cells assessed as reduction in cell... | 33676300 |
| HepG2 | IC50 | = | 58.0 | nM | 7.24 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 33676300 |
| A-431 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human A-431 cells assessed as reduction in ce... | 33676300 |
| HCT-8 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human HCT-8 cells assessed as reduction in ce... | 33676300 |
| MDA-MB-231 | IC50 | = | 62.0 | nM | 7.21 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33676300 |
| L02 | IC50 | = | 113.0 | nM | 6.95 | Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... | 33676300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33676300 | 10.1016/j.ejmech.2021.113316 | A-431 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | HepG2 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | K562 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | HCT-8 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | MDA-MB-231 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | H22 | 1 |
| 33676300 | 10.1016/j.ejmech.2021.113316 | L02 | 1 |
Data from ChEMBL 36 via Core Engine