Compound Detail
CHEMBL5398215
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CC(=O)N1CC2(CC(Nc3cc4c(cn3)C3(CC3)CN(C[C@H](O)CN3CCc5ccccc5C3)C4=O)C2)C1
Basic Information
| ChEMBL ID | CHEMBL5398215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEYPSWDNEDTZFS-XMMPIXPASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
2.41
ALogP
6
HBA
2
HBD
89.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Z-138 CHEMBL4483276 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| NCI-H358 CHEMBL614135 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Protein arginine N-methyltransferase 5 CHEMBL1795116 | IC50 | 7.3 | 7.3 | 49.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Z-138 | IC50 | = | 2.2 | nM | 8.66 | Antiproliferative activity against human Z138 cells assessed as cell growth inhi... | 37366223 |
| NCI-H358 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human NCI-H358 assessed as cell growth inhibi... | 37366223 |
| MDA-MB-468 | IC50 | = | 7.4 | nM | 8.13 | Antiproliferative activity against human MDA-MB-468 assessed as cell growth inhi... | 37366223 |
| Protein arginine N-methyltransferase 5 | IC50 | = | 49.7 | nM | 7.3 | Inhibition of PRMT5 (unknown origin) using H4(1-21)S1ac as substrate preincubate... | 37366223 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of hERG potassium channel in human HEK293 cells by manual patch clamp... | 37366223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Protein arginine N-methyltransferase 5 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Z-138 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | MDA-MB-468 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | NCI-H358 | 1 |
Data from ChEMBL 36 via Core Engine