Compound Detail
CHEMBL1243100
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Basic Information
| ChEMBL ID | CHEMBL1243100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUBVJXZAZSUNAT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
2.56
ALogP
4
HBA
0
HBD
40.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL4102 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.18 | 4.18 | 65800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 18800.0 | nM | 4.73 | Inhibition of sheep COX2 by spectrophotometry | 20804197 |
| HT-29 | IC50 | = | 65800.0 | nM | 4.18 | Cytotoxicity against human HT-29 cells by MTT assay | 20804197 |
| Prostaglandin G/H synthase 1 | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of sheep COX1 by spectrophotometry | 20804197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20804197 | 10.1021/jm100398z | NCI-H460 | 1 |
| 20804197 | 10.1021/jm100398z | K562 | 1 |
| 20804197 | 10.1021/jm100398z | Unchecked | 1 |
| 20804197 | 10.1021/jm100398z | Prostaglandin G/H synthase 2 | 1 |
| 20804197 | 10.1021/jm100398z | Prostaglandin G/H synthase 1 | 1 |
| 20804197 | 10.1021/jm100398z | ADMET | 1 |
| 20804197 | 10.1021/jm100398z | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine