Compound Detail
CHEMBL5401852
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5401852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVIVLGHOUAQSRA-MFUWQLKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
986.3
MW (Da)
7.02
ALogP
11
HBA
5
HBD
206.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human A2780 cells incubated for 72 hrs in car... | 36563407 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 m... | 36563407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36563407 | 10.1021/acs.jmedchem.2c01990 | von Hippel-Lindau disease tumor suppressor/Nicotinamide phosphoribosyltransferase | 4 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | Nicotinamide phosphoribosyltransferase | 1 |
| 36563407 | 10.1021/acs.jmedchem.2c01990 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine