Compound Detail
CHEMBL1173685
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Basic Information
| ChEMBL ID | CHEMBL1173685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWGAYYADLYCXQH-TYYBGVCCSA-M |
| Parent Compound | CHEMBL1208633 |
| Active Moiety | CHEMBL1208633 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
2.45
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.12 | 5.12 | 7530.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of sheep seminal vesicles COX1 assessed as PGE2 production after 10 m... | 20527891 |
| Prostaglandin G/H synthase 2 | IC50 | = | 7530.0 | nM | 5.12 | Inhibition of human recombinant COX2 assessed as PGE2 production after 10 mins b... | 20527891 |
| MCF7 | IC50 | = | 17000.0 | nM | 4.77 | Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... | 32485531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20527891 | 10.1021/jm100274c | Prostaglandin G/H synthase 2 | 2 |
| 20527891 | 10.1021/jm100274c | Prostaglandin G/H synthase 1 | 2 |
| 20527891 | 10.1021/jm100274c | Nitric oxide synthase, inducible | 2 |
| 20527891 | 10.1021/jm100274c | RAW264.7 | 2 |
| 20527891 | 10.1021/jm100274c | NON-PROTEIN TARGET | 2 |
| 20527891 | 10.1021/jm100274c | Unchecked | 1 |
| 20527891 | 10.1021/jm100274c | HEK293 | 1 |
| 20527891 | 10.1021/jm100274c | No relevant target | 1 |
| 20527891 | 10.1021/jm100274c | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 20527891 | 10.1021/jm100274c | MCF7 | 1 |
| 20527891 | 10.1021/jm100274c | KB | 1 |
| 20527891 | 10.1021/jm100274c | Aromatase | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | HT-29 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | MCF7 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine