Compound Detail
CHEMBL574003
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Basic Information
| ChEMBL ID | CHEMBL574003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZQGXAHOROZEKN-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
3.40
ALogP
5
HBA
1
HBD
66.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Ki 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase CHEMBL5879 | IC50 | 5.75 | 5.1 | 1800.0 | 3 |
| Hematopoietic prostaglandin D synthase CHEMBL5879 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hematopoietic prostaglandin D synthase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate o... | 19939518 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immu... | 20684598 |
| Hematopoietic prostaglandin D synthase | Ki | = | 5000.0 | nM | 5.3 | Competitive inhibition of human HPGDS using PGH2 as substrate | 33383152 |
| Hematopoietic prostaglandin D synthase | IC50 | = | 73900.0 | nM | 4.13 | Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immu... | 20684598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| 20684598 | 10.1021/jm100194a | Hematopoietic prostaglandin D synthase | 6 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| 19939518 | 10.1016/j.ejmech.2009.10.025 | Hematopoietic prostaglandin D synthase | 2 |
| 20684598 | 10.1021/jm100194a | ADMET | 2 |
| 33383152 | 10.1016/j.bmcl.2020.127759 | Hematopoietic prostaglandin D synthase | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine