Compound Detail
CHEMBL5591131
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Basic Information
| ChEMBL ID | CHEMBL5591131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKXRBRPMTQSNTJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
3.66
ALogP
8
HBA
1
HBD
86.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 CHEMBL3108645 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 6.62 | 6.62 | 241.0 | 1 |
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 5.19 | 5.19 | 6440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1987.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2.96 | ng.hr.mL-1 | Mus musculus |
| Cmax | 0.732 | ug.mL-1 | Mus musculus |
| T1/2 | 16.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase NSD2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of NSD2 (unknown origin) by AlphaLISA assay | 39008565 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 241.0 | nM | 6.62 | Inhibition of G9a (unknown origin) by AlphaLISA assay | 39008565 |
| Histone-lysine N-methyltransferase EHMT1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of GLP (unknown origin) | 39008565 |
| PANC-1 | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human PANC-1 cells assessed as inhibition of ... | 39008565 |
| MDA-MB-231 | IC50 | = | 720.0 | nM | 6.14 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 39008565 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 6440.0 | nM | 5.19 | Inhibition of PRMT1 (unknown origin) | 39008565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39008565 | 10.1021/acs.jmedchem.4c00640 | PANC-1 | 8 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | ADMET | 7 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase NSD2 | 6 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | MDA-MB-231 | 5 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase EHMT2 | 3 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Unchecked | 3 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Protein arginine N-methyltransferase 1 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-arginine methyltransferase CARM1 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Protein arginine N-methyltransferase 5 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase 2A | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | Histone-lysine N-methyltransferase 2B | 1 |
| 39008565 | 10.1021/acs.jmedchem.4c00640 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine