Compound Detail
CHEMBL4561168
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CC(C)(C)c1ccc(NS(=O)(=O)c2cccc(CCCCCCNC(=O)/C=C/c3cccnc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4561168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWNCAXLSADJYJV-XMHGGMMESA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
6.11
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
| K562 CHEMBL385 | IC50 | 7.61 | 7.61 | 24.7 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.58 | 7.58 | 26.3 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.8 | 6.8 | 157.3 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.55 | 6.55 | 281.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 9.47 | nM | 8.02 | Inhibition of recombinant NAMPT (unknown origin) using NAM and PRPP as substrate... | 30992165 |
| K562 | IC50 | = | 24.7 | nM | 7.61 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 30992165 |
| MCF7 | IC50 | = | 26.3 | nM | 7.58 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 30992165 |
| NCI-H1975 | IC50 | = | 157.3 | nM | 6.8 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... | 30992165 |
| Huh-7 | IC50 | = | 163.0 | nM | 6.79 | Antiproliferative activity against human HuH7 cells assessed as inhibition of ce... | 30992165 |
| DU-145 | IC50 | = | 281.0 | nM | 6.55 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | 30992165 |
| HeLa | IC50 | = | 1520.0 | nM | 5.82 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 30992165 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30992165 | 10.1016/j.bmcl.2019.04.013 | Nicotinamide phosphoribosyltransferase | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | HeLa | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | DU-145 | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | MCF7 | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | K562 | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | NCI-H1975 | 1 |
| 30992165 | 10.1016/j.bmcl.2019.04.013 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine