Compound Detail
CHEMBL5191481
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CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc4c(cc3[nH]1)OCO4)n2Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5191481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKITUBGXJSKLQY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
2.15
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 5-hydroxylase 2 CHEMBL5433 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Tryptophan 5-hydroxylase 1 CHEMBL5689 | IC50 | 6.44 | 6.44 | 360.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7452.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 195.0 | ng.hr.mL-1 | Mus musculus |
| CL | 137.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 115.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 5-hydroxylase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of N-terminal MBP-tagged full length human TPH2 assessed as reduction... | 35921615 |
| Tryptophan 5-hydroxylase 2 | IC50 | = | 14.0 | nM | 7.85 | In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned... | - |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of N-terminal MBP-tagged full length human TPH1 assessed as reduction... | 35921615 |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of TPH1 ( unknown origin ) | 37652099 |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 360.0 | nM | 6.44 | In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned... | - |
| Unchecked | IC50 | = | 1570.0 | nM | 5.8 | Inhibition of serotonin formation in human BON cells assessed as reduction in in... | 35921615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35921615 | 10.1021/acs.jmedchem.2c00598 | ADMET | 11 |
| 35921615 | 10.1021/acs.jmedchem.2c00598 | Unchecked | 5 |
| 35921615 | 10.1021/acs.jmedchem.2c00598 | No relevant target | 3 |
| 35921615 | 10.1021/acs.jmedchem.2c00598 | Tryptophan 5-hydroxylase 1 | 1 |
| 35921615 | 10.1021/acs.jmedchem.2c00598 | Tryptophan 5-hydroxylase 2 | 1 |
| 37652099 | 10.1016/j.bmcl.2023.129461 | Tryptophan 5-hydroxylase 1 | 1 |
Data from ChEMBL 36 via Core Engine