Compound Detail
CHEMBL5414758
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5414758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFDVMTIVOGMTRU-CZSAYBOZSA-N |
3
Targets
3
Activities
1
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
958.3
MW (Da)
6.24
ALogP
11
HBA
5
HBD
206.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| CT26 CHEMBL613866 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1306.08 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 477.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1735.48 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3332.08 | nM | Rattus norvegicus |
| Cmax | 1123.91 | nM | Mus musculus |
| Cmax | 260.37 | nM | Rattus norvegicus |
| Cmax | 435.16 | nM | Mus musculus |
| MRT | 7.51 | hr | Rattus norvegicus |
| MRT | 4.45 | hr | Rattus norvegicus |
| T1/2 | 6.53 | hr | Rattus norvegicus |
| T1/2 | 3.72 | hr | Mus musculus |
| T1/2 | 5.41 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1.5 | nM | 8.82 | Antiproliferative activity against human A2780 cells incubated for 72 hrs in car... | 36563407 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 m... | 36563407 |
| CT26 | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against mouse CT26 cells | 36563407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36563407 | 10.1021/acs.jmedchem.2c01990 | ADMET | 21 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | Nicotinamide phosphoribosyltransferase | 8 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase | 6 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | A2780 | 6 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | CT26 | 1 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | von Hippel-Lindau disease tumor suppressor | 1 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine