Compound Detail
CHEMBL5407430
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CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1ccc(NC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5407430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKWIQGROOGVOLF-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.52
ALogP
9
HBA
2
HBD
119.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 5-hydroxylase 2 CHEMBL5433 | IC50 | 7.8 | 7.8 | 16.0 | 3 |
| Tryptophan 5-hydroxylase 1 CHEMBL5689 | IC50 | 7.25 | 7.25 | 56.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 2 | IC50 | = | 16.0 | nM | 7.8 | In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 a... | - |
| Tryptophan 5-hydroxylase 2 | IC50 | = | 16.0 | nM | 7.8 | In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 a... | - |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as subst... | 37905925 |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 56.0 | nM | 7.25 | In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 a... | - |
| Tryptophan 5-hydroxylase 1 | IC50 | = | 56.0 | nM | 7.25 | In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Tryptophan 5-hydroxylase 1 | 1 |
| 37905925 | 10.1021/acs.jmedchem.3c01454 | Tryptophan 5-hydroxylase 2 | 1 |
Data from ChEMBL 36 via Core Engine