Compound Detail
CHEMBL4536042
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N/N=c1\nc[nH]c2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4536042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOAGRGZQXSOUHH-QFRSUPTLSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.8
MW (Da)
0.15
ALogP
8
HBA
5
HBD
141.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PRMT5/MEP50 complex CHEMBL3137261 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Granta-519 CHEMBL4483240 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PRMT5/MEP50 complex | IC50 | = | 0.6 | nM | 9.22 | Inhibition of PRMT5 (unknown origin)/MEP50 (unknown origin) using histone H2 as ... | 30956011 |
| PRMT5/MEP50 complex | IC50 | = | 0.6 | nM | 9.22 | Biochemical Assay: Compounds were solubilized, and 3-fold diluted in 100% DMSO. ... | - |
| Granta-519 | IC50 | = | 98.0 | nM | 7.01 | Antiproliferative activity against human GRANTA-519 cells incubated for 3 days a... | 30956011 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30956011 | 10.1016/j.bmcl.2019.03.042 | Granta-519 | 1 |
| 30956011 | 10.1016/j.bmcl.2019.03.042 | PRMT5/MEP50 complex | 1 |
Data from ChEMBL 36 via Core Engine