Compound Detail
CHEMBL4854567
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CNc1ncnc2c1ccn2[C@@H]1O[C@@H]2[C@@H](Oc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4854567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOCLXDDUKLGFDC-BYYSDGHJSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
527.4
MW (Da)
2.60
ALogP
10
HBA
4
HBD
140.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
| Z-138 CHEMBL4483276 | EC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3143.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| MRT | 1.2 | hr | Rattus norvegicus |
| Vd | 222.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 | EC50 | = | 5.3 | nM | 8.28 | Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethy... | 33755451 |
| Z-138 | EC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human Z138 cells incubated for 10 days by cel... | 33755451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33755451 | 10.1021/acs.jmedchem.0c02083 | ADMET | 5 |
| 33755451 | 10.1021/acs.jmedchem.0c02083 | No relevant target | 3 |
| 33755451 | 10.1021/acs.jmedchem.0c02083 | Protein arginine N-methyltransferase 5 | 1 |
| 33755451 | 10.1021/acs.jmedchem.0c02083 | Z-138 | 1 |
Data from ChEMBL 36 via Core Engine