Compound Detail
CHEMBL4162202
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Basic Information
| ChEMBL ID | CHEMBL4162202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROEPGCSNAWAJRM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
3.62
ALogP
8
HBA
3
HBD
112.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins... | 29348808 |
| Histone deacetylase 1 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 exp... | 29348808 |
| A549 | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... | 29348808 |
| HepG2 | IC50 | = | 79000.0 | nM | 4.1 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... | 29348808 |
| HCT-116 | IC50 | = | 99000.0 | nM | 4.0 | Cytotoxicity against human HCT116 cells assessed as inhibition of cell growth af... | 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