Compound Detail
CHEMBL5422317
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CC1(C)CN(C[C@@H](O)[C@@H]2Cc3ccccc3CN2)C(=O)c2ccc(C(=O)N3CCC4(CC3)CC4)cc21
Basic Information
| ChEMBL ID | CHEMBL5422317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHVYMDWQWQIEBZ-IZZNHLLZSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.51
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Z-138 CHEMBL4483276 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| PRMT5/MEP50 complex CHEMBL3137261 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 46.2 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Z-138 | IC50 | = | 0.3 | nM | 9.52 | Anti-proliferative activity against human Z138 cells assessed as cell growth inh... | 37366223 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of PRMT5 in human Z138 cells assessed as decrease in sDMA modificatio... | 37366223 |
| PRMT5/MEP50 complex | IC50 | = | 2.8 | nM | 8.55 | Inhibition of PRMT5/MEP50 (unknown origin) using histone H4 peptide as substrate... | 37366223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Z-138 | 2 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | PRMT5/MEP50 complex | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Protein arginine N-methyltransferase 5 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine