Compound Detail
CHEMBL4217987
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4217987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRCGZVVZRATLQP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
3.14
ALogP
5
HBA
3
HBD
124.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-6 CHEMBL2163182 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.01 | - | Mus musculus |
| T1/2 | 7.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-6 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant SIRT6 assessed as reduction in NAD+-dependent de... | 28958848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28958848 | 10.1016/j.bmc.2017.09.023 | No relevant target | 6 |
| 28958848 | 10.1016/j.bmc.2017.09.023 | NAD-dependent protein deacylase sirtuin-6 | 5 |
| 28958848 | 10.1016/j.bmc.2017.09.023 | ADMET | 5 |
| 28958848 | 10.1016/j.bmc.2017.09.023 | Unchecked | 2 |
| 28958848 | 10.1016/j.bmc.2017.09.023 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 28958848 | 10.1016/j.bmc.2017.09.023 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine