Compound Detail
CHEMBL4851618
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4851618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJRVNTQPMGMJOH-ROUUACIJSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
624.4
MW (Da)
1.79
ALogP
5
HBA
8
HBD
193.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.47
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-2 CHEMBL5880 | Kd | 6.47 | 6.47 | 340.0 | 1 |
| Albumin CHEMBL3253 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| Interleukin-2 CHEMBL5880 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.47 | 5.47 | 3400.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | Kd | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-2 | Kd | = | 340.0 | nM | 6.47 | Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay | 34821503 |
| Albumin | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to human serum albumin by fluorescence polarization assay | 34821503 |
| Interleukin-2 | IC50 | = | 3400.0 | nM | 5.47 | Binding affinity to IL2 (unknown origin) preincubated for 15 mins followed by NA... | 34821503 |
| Unchecked | Kd | = | 3400.0 | nM | 5.47 | Binding affinity to AGP (unknown origin) by fluorescence polarization assay | 34821503 |
| Tumor necrosis factor | Kd | = | 4400.0 | nM | 5.36 | Binding affinity to TNF (unknown origin) | 34821503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34821503 | 10.1021/acs.jmedchem.1c01693 | Interleukin-2 | 2 |
| 34821503 | 10.1021/acs.jmedchem.1c01693 | Albumin | 1 |
| 34821503 | 10.1021/acs.jmedchem.1c01693 | Unchecked | 1 |
| 34821503 | 10.1021/acs.jmedchem.1c01693 | Tumor necrosis factor | 1 |
| 34821503 | 10.1021/acs.jmedchem.1c01693 | Interleukin-15 | 1 |
Data from ChEMBL 36 via Core Engine