Compound Detail
CHEMBL5410724
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Basic Information
| ChEMBL ID | CHEMBL5410724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHCDVBSKNGUGCK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.16
ALogP
8
HBA
1
HBD
83.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Histone-lysine N-methyltransferase EHMT2 CHEMBL6032 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.54 | 5.54 | 2880.0 | 1 |
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 5.17 | 5.17 | 6680.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 4.75 | 4.75 | 17670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 208.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 214.0 | ng.hr.mL-1 | Mus musculus |
| CL | 29.5 | mL.min-1.g-1 | Mus musculus |
| Cmax | 654.75 | nM | Mus musculus |
| MRT | 0.61 | hr | Mus musculus |
| T1/2 | 1.187 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GLP (unknown origin) by AlphaLISA assay | 37268593 |
| Histone-lysine N-methyltransferase EHMT2 | IC50 | = | 8.5 | nM | 8.07 | Inhibition of G9a (unknown origin) by AlphaLISA assay | 37268593 |
| PANC-1 | IC50 | = | 2680.0 | nM | 5.57 | Antiproliferative activity against human PANC-1 cells assessed as cell viability... | 37268593 |
| MDA-MB-231 | IC50 | = | 2880.0 | nM | 5.54 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 37268593 |
| Histone-arginine methyltransferase CARM1 | IC50 | = | 6680.0 | nM | 5.17 | Inhibition of PRMT4 (unknown origin) | 37268593 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 17670.0 | nM | 4.75 | Inhibition of PRMT1 (unknown origin) | 37268593 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37268593 | 10.1021/acs.jmedchem.3c00411 | ADMET | 7 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Unchecked | 5 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase EHMT2 | 4 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | PANC-1 | 4 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase EHMT1 | 3 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | MDA-MB-231 | 2 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Protein arginine N-methyltransferase 1 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-arginine methyltransferase CARM1 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Protein arginine N-methyltransferase 5 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase EZH2 | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase 2A | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | Histone-lysine N-methyltransferase 2B | 1 |
| 37268593 | 10.1021/acs.jmedchem.3c00411 | DNA (cytosine-5)-methyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine