Compound Detail
CHEMBL5394343
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5394343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHNLXQIXFMEJMK-FXNAQQOJSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
975.3
MW (Da)
7.03
ALogP
10
HBA
5
HBD
203.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.35
EC50 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| A2780 CHEMBL614004 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase CHEMBL5465234 | EC50 | 6.53 | 6.53 | 293.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 0.45 | nM | 9.35 | Cytotoxicity activity against HUVEC cells assessed as cell growth inhibition | 37369332 |
| A2780 | IC50 | = | 2.4 | nM | 8.62 | Antiproliferative activity against human A2780 cells assessed as cell growth inh... | 37369332 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 5.59 | nM | 8.25 | Inhibition of NAMPT (unknown origin) | 37369332 |
| von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase | EC50 | = | 293.5 | nM | 6.53 | PROTAC activity at VHL/NAMPT in human A2780 cells assessed as protein degradatio... | 37369332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37369332 | 10.1016/j.bmcl.2023.129393 | von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase | 2 |
| 37369332 | 10.1016/j.bmcl.2023.129393 | HUVEC | 1 |
| 37369332 | 10.1016/j.bmcl.2023.129393 | A2780 | 1 |
| 37369332 | 10.1016/j.bmcl.2023.129393 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine