Compound Detail
CHEMBL5566404
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Cc1c(CN2CCCC(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)C2)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5566404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCDHXKLOUZYPJQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
544.1
MW (Da)
4.82
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.4 | 7.4 | 40.1 | 1 |
| Lanosterol 14-alpha demethylase CHEMBL1780 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origi... | 38888292 |
| Programmed cell death 1 ligand 1 | Kd | = | 40.1 | nM | 7.4 | Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by ... | 38888292 |
| Lanosterol 14-alpha demethylase | IC50 | = | 256.0 | nM | 6.59 | Inhibition of candida albicans CYP51 14alpha demethylase activity incubated for ... | 38888292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Candida albicans | 9 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Lanosterol 14-alpha demethylase | 5 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Nakaseomyces glabratus | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Candida tropicalis | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Cryptococcus neoformans | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Aspergillus fumigatus | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine