Compound Detail
CHEMBL108438
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Basic Information
| ChEMBL ID | CHEMBL108438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXPXQEQOAZMUDD-HOTGVXAUSA-N |
3
Targets
7
Activities
3
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
0.77
ALogP
3
HBA
3
HBD
98.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
EC50 1 meas. best 4.52
IC50 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.82 | 8.82 | 1.5 | 2 |
| Substance-P receptor CHEMBL4027 | Ki | 8.82 | 8.5733 | 1.5 | 3 |
| Solute carrier family 15 member 1 CHEMBL4605 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Solute carrier family 15 member 1 CHEMBL4605 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 121.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 102.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 97.3 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 11.55 | hr | - |
| T1/2 | 0.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord me... | 20178322 |
| Substance-P receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation c... | 25516784 |
| Substance-P receptor | Ki | = | 1.5 | nM | 8.82 | Binding affinity to NK1 receptor (unknown origin) | 25516784 |
| Substance-P receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord me... | 29929882 |
| Substance-P receptor | Ki | = | 8.4 | nM | 8.08 | Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding... | 23735006 |
| Solute carrier family 15 member 1 | EC50 | = | 30000.0 | nM | 4.52 | Activation of human PEPT1 expressed in MDCK cells | 16759105 |
| Solute carrier family 15 member 1 | IC50 | = | 80000.0 | nM | 4.1 | Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in... | 16759105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759105 | 10.1021/jm0511029 | Solute carrier family 15 member 1 | 4 |
| 12951094 | 10.1016/s0960-894x(03)00697-8 | ADMET | 3 |
| 23735006 | 10.1021/jm400209h | Caco-2 | 3 |
| 20178322 | 10.1021/jm901352b | Substance-P receptor | 2 |
| 25516784 | 10.1021/ml5002954 | Substance-P receptor | 2 |
| 23735006 | 10.1021/jm400209h | Liver microsomes | 2 |
| 25516784 | 10.1021/ml5002954 | ADMET | 2 |
| 25516784 | 10.1021/ml5002954 | Plasma | 2 |
| 29929882 | 10.1016/j.bmcl.2018.06.009 | Substance-P receptor | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 2D6 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 3A4 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 1A2 | 1 |
| 25516784 | 10.1021/ml5002954 | Cytochrome P450 2C9 | 1 |
| 23735006 | 10.1021/jm400209h | Substance-P receptor | 1 |
| 23735006 | 10.1021/jm400209h | CHO | 1 |
| 23735006 | 10.1021/jm400209h | CHO-K1 | 1 |
| 23735006 | 10.1021/jm400209h | Nucleic Acid | 1 |
| 10189264 | 10.1021/js980186o | Solute carrier family 15 member 1 | 1 |
| 20178322 | 10.1021/jm901352b | Substance-K receptor | 1 |
| 12951094 | 10.1016/s0960-894x(03)00697-8 | Granzyme K | 1 |
Data from ChEMBL 36 via Core Engine