Compound Detail
CHEMBL4171570
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 | CHEMBL4171570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYGJYMRXHGHGNB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
3.37
ALogP
8
HBA
3
HBD
112.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins... | 29348808 |
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 exp... | 29348808 |
| HCT-116 | IC50 | = | 19000.0 | nM | 4.72 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... | 29348808 |
| HepG2 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... | 29348808 |
| A549 | IC50 | = | 54000.0 | nM | 4.27 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... | 29348808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29348808 | 10.1021/acsmedchemlett.7b00414 | Nicotinamide phosphoribosyltransferase | 1 |
| 29348808 | 10.1021/acsmedchemlett.7b00414 | Histone deacetylase 1 | 1 |
| 29348808 | 10.1021/acsmedchemlett.7b00414 | HCT-116 | 1 |
| 29348808 | 10.1021/acsmedchemlett.7b00414 | A549 | 1 |
| 29348808 | 10.1021/acsmedchemlett.7b00414 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine