Compound Detail
CHEMBL4583638
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COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL4583638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMWIIHMQUPSLHT-PMERELPUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.99
ALogP
6
HBA
1
HBD
69.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT2 CHEMBL614184 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.2 | 5.2 | 6360.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.05 | 5.05 | 8960.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT2 | IC50 | = | 1750.0 | nM | 5.76 | Cytotoxicity against human MT2 cells assessed as reduction in cell viability mea... | 30885568 |
| K562 | IC50 | = | 6360.0 | nM | 5.2 | Cytotoxicity against human K562 cells assessed as reduction in cell viability me... | 30885568 |
| MCF7 | IC50 | = | 8960.0 | nM | 5.05 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... | 30885568 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substra... | 30885568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30885568 | 10.1016/j.bmc.2019.03.003 | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 30885568 | 10.1016/j.bmc.2019.03.003 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 30885568 | 10.1016/j.bmc.2019.03.003 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 30885568 | 10.1016/j.bmc.2019.03.003 | MCF7 | 1 |
| 30885568 | 10.1016/j.bmc.2019.03.003 | K562 | 1 |
| 30885568 | 10.1016/j.bmc.2019.03.003 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine