Compound Detail
CHEMBL5558087
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Basic Information
| ChEMBL ID | CHEMBL5558087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDQCHXLIWNXUOS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6070891 |
| Active Moiety | CHEMBL6070891 |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
2.94
ALogP
5
HBA
1
HBD
43.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 CHEMBL5406 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Protein arginine N-methyltransferase 6 CHEMBL1275221 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Protein arginine N-methyltransferase 8 CHEMBL3108648 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Protein arginine N-methyltransferase 1 CHEMBL5524 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Protein arginine N-methyltransferase 3 CHEMBL5891 | IC50 | 6.31 | 6.31 | 493.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.4 | mL.min-1.g-1 | Mus musculus |
| CL | 120.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.76 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-arginine methyltransferase CARM1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SA... | 38460270 |
| Protein arginine N-methyltransferase 6 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PRMT6 (unknown origin) by AlphaLISA assay | 38460270 |
| Protein arginine N-methyltransferase 8 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of PRMT8 (unknown origin) by AlphaLISA assay | 38460270 |
| Protein arginine N-methyltransferase 1 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of PRMT1 (unknown origin) by AlphaLISA assay | 38460270 |
| Protein arginine N-methyltransferase 3 | IC50 | = | 493.0 | nM | 6.31 | Inhibition of PRMT3 (unknown origin) by AlphaLISA assay | 38460270 |
| HCT-116 | IC50 | = | 2960.0 | nM | 5.53 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38460270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38460270 | 10.1016/j.ejmech.2024.116288 | HCT-116 | 3 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | ADMET | 3 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Protein arginine N-methyltransferase 1 | 1 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Histone-arginine methyltransferase CARM1 | 1 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Protein arginine N-methyltransferase 6 | 1 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Protein arginine N-methyltransferase 8 | 1 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Protein arginine N-methyltransferase 3 | 1 |
| 38460270 | 10.1016/j.ejmech.2024.116288 | Protein arginine N-methyltransferase 5 | 1 |
Data from ChEMBL 36 via Core Engine