Compound Detail
CHEMBL337520
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Basic Information
| ChEMBL ID | CHEMBL337520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGTBDMBBPVNDSZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
321.8
MW (Da)
0.83
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 440.0 | nM | 6.36 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 37302341 |
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substra... | 36642961 |
| DLD-1 | IC50 | = | 590.0 | nM | 6.23 | Cytotoxicity against human DLD1 cells assessed as growth inhibition after 72 hrs... | 37302341 |
| M-phase inducer phosphatase 2 | IC50 | = | 820.0 | nM | 6.09 | Inhibitory activity against recombinant human cell division cycle 25B | 11708908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37302341 | 10.1016/j.ejmech.2023.115505 | HCT-116 | 20 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | DLD-1 | 3 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | MDA-MB-231 | 2 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | Unchecked | 2 |
| 11708908 | 10.1021/jm0102046 | M-phase inducer phosphatase 2 | 1 |
| 11708908 | 10.1021/jm0102046 | Dual specificity protein phosphatase 3 | 1 |
| 11708908 | 10.1021/jm0102046 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 36642961 | 10.1021/acs.jmedchem.2c01920 | Histone-lysine N-methyltransferase NSD2 | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | SW480 | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | U-87 MG | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | MCF7 | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | CCD-841CoN | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | MRC5 | 1 |
| 37302341 | 10.1016/j.ejmech.2023.115505 | HEL 299 | 1 |
Data from ChEMBL 36 via Core Engine