Compound Detail
CHEMBL5404510
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Basic Information
| ChEMBL ID | CHEMBL5404510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJDRFUYWOVFIPP-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
30
PK Parameters
14
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
1.16
ALogP
9
HBA
1
HBD
99.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Kd 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 5-hydroxylase 1 CHEMBL5689 | Kd | 8.49 | 8.49 | 3.2 | 1 |
| Tryptophan 5-hydroxylase 2 CHEMBL5433 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Tryptophan 5-hydroxylase 1 CHEMBL5689 | IC50 | 7.11 | 6.565 | 77.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8538.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8583.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5004.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5026.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3296.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3323.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8183.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8217.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.23 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 17360.04 | nM | Mus musculus |
| Cmax | 5219.0 | nM | Rattus norvegicus |
| Cmax | 10235.73 | nM | Rattus norvegicus |
| F | 41.3 | % | Mus musculus |
| F | 33.05 | % | Rattus norvegicus |
| F | 32.69 | % | Rattus norvegicus |
| Ka | 2.29 | 10^6/M/s | Homo sapiens |
| MRT | 1.65 | hr | Mus musculus |
| MRT | 0.7 | hr | Rattus norvegicus |
| MRT | 3.14 | hr | Rattus norvegicus |
| MRT | 2.75 | hr | Rattus norvegicus |
| T1/2 | 2.417 | hr | Homo sapiens |
| T1/2 | 2.417 | hr | Rattus norvegicus |
| T1/2 | 1.76 | hr | Mus musculus |
| T1/2 | 3.39 | hr | Rattus norvegicus |
| T1/2 | 4.48 | hr | Rattus norvegicus |
| T1/2 | 3.41 | hr | Rattus norvegicus |
| Tmax | 0.333 | hr | Mus musculus |
| Tmax | 0.42 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 5-hydroxylase 1 | Kd | = | 3.2 | nM | 8.49 | Binding affinity to THP1 (unknown origin) assessed as equilibrium dissociation c... | 37905925 |
| Tryptophan 5-hydroxylase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as subst... | 37905925 |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 77.0 | nM | 7.11 | Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as subst... | 37905925 |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 952.0 | nM | 6.02 | Inhibition of THP1 in human serotonergic BON cells assessed as reduced the intra... | 37905925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37905925 | 10.1021/acs.jmedchem.3c01454 | ADMET | 80 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Unchecked | 15 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Tryptophan 5-hydroxylase 1 | 5 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | MC-38 | 3 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | ATP-dependent translocase ABCB1 | 2 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Tryptophan 5-hydroxylase 2 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | No relevant target | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Cytochrome P450 1A2 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Cytochrome P450 2C9 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Cytochrome P450 2C19 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Cytochrome P450 2D6 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Cytochrome P450 3A4 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Large neutral amino acids transporter small subunit 1 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine