Compound Detail
CHEMBL5590338
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Basic Information
| ChEMBL ID | CHEMBL5590338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABOYMKZJGPBYCR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.26
ALogP
7
HBA
1
HBD
73.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of NSD2 (unknown origin) by AlphaLISA assay | 39008565 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of G9a (unknown origin) by AlphaLISA assay | 39008565 |
| PANC-1 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... | 39008565 |
| MDA-MB-231 | IC50 | = | 1460.0 | nM | 5.84 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 39008565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase EHMT2 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase NSD2 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | PANC-1 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine