Compound Detail
CHEMBL4850190
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Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(N)ncnc53)[C@@H]4O)c(F)cc2cc1F
Basic Information
| ChEMBL ID | CHEMBL4850190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVHMIRBTIAWSKH-LQLWBCBESA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
2.06
ALogP
9
HBA
4
HBD
145.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
| Z-138 CHEMBL4483276 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 844.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| MRT | 1.6 | hr | Rattus norvegicus |
| Vd | 80.0 | 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 | = | 2.8 | nM | 8.55 | Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethy... | 33755451 |
| Z-138 | EC50 | = | 20.0 | nM | 7.7 | 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