Compound Detail
CHEMBL5184091
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Basic Information
| ChEMBL ID | CHEMBL5184091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGCJUIWFYRCLFU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
4.02
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.18 | 6.18 | 666.9 | 1 |
| Ca-Ski CHEMBL1075403 | IC50 | 6.11 | 6.11 | 785.4 | 1 |
| N-lysine methyltransferase SMYD2 CHEMBL2169716 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 666.9 | nM | 6.18 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34656041 |
| Ca-Ski | IC50 | = | 785.4 | nM | 6.11 | Antiproliferative activity against human Ca-Ski cells assessed as inhibition of ... | 34656041 |
| N-lysine methyltransferase SMYD2 | IC50 | = | 2130.0 | nM | 5.67 | Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 h... | 34656041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34656041 | 10.1016/j.ejmech.2021.113880 | N-lysine methyltransferase SMYD2 | 2 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | Ca-Ski | 1 |
| 34656041 | 10.1016/j.ejmech.2021.113880 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine