Compound Detail
CHEMBL5426836
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Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@@H]3CCCc4[nH]ncc43)ccc2nc1N
Basic Information
| ChEMBL ID | CHEMBL5426836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEADOMAJOBBXBU-JOCHJYFZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
4.98
ALogP
5
HBA
2
HBD
100.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PRMT5/MEP50 complex CHEMBL3137261 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 8.15 | 5.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PRMT5/MEP50 complex | Ki | = | 0.05 | nM | 10.3 | Binding affinity to PRMT5/MEP50 (unknown origin) using histone H4 peptide assess... | 37366223 |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Anti-proliferative activity against human HCT116-MTAP null cells assessed as cel... | 37366223 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Anti-proliferative activity against human HCT116-MTAP null cells assessed as cel... | 37366223 |
| HCT-116 | IC50 | = | 142.0 | nM | 6.85 | Anti-proliferative activity against wild type human HCT-116 cells assessed as ce... | 37366223 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37366223 | 10.1021/acs.jmedchem.3c00250 | Unchecked | 2 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | HCT-116 | 1 |
| 37366223 | 10.1021/acs.jmedchem.3c00250 | PRMT5/MEP50 complex | 1 |
Data from ChEMBL 36 via Core Engine