Compound Detail
CHEMBL3982697
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Basic Information
| ChEMBL ID | CHEMBL3982697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWTMACVBCUKXFY-GAYQJXMFSA-N |
| Parent Compound | CHEMBL572531 |
| Active Moiety | CHEMBL572531 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
231.1
MW (Da)
1.81
ALogP
2
HBA
3
HBD
74.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.1
Kd 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 CHEMBL5952 | EC50 | 6.1 | 6.1 | 794.3 | 1 |
| Heme oxygenase CHEMBL1075209 | Kd | 5.08 | 5.08 | 8400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.69 | 4.69 | 20300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 | EC50 | = | 794.33 | nM | 6.1 | Agonist activity at NPFFR2 (unknown origin) expressed in mouse NIH3T3 cells by r... | 32673481 |
| Heme oxygenase | Kd | = | 8400.0 | nM | 5.08 | Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quench... | 27353344 |
| Unchecked | EC50 | = | 20300.0 | nM | 4.69 | Inhibition of Pseudomonas aeruginosa HemO mutant expressed in Escherichia coli B... | 27353344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Pseudomonas aeruginosa | 6 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 2 | 3 |
| 33640673 | 10.1016/j.ejmech.2021.113293 | Staphylococcus aureus | 2 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Heme oxygenase | 1 |
| 27353344 | 10.1021/acs.jmedchem.6b00757 | Unchecked | 1 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 1 | 1 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Prolactin-releasing peptide receptor | 1 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | KiSS-1 receptor | 1 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Pyroglutamylated RF-amide peptide receptor | 1 |
Data from ChEMBL 36 via Core Engine