Compound Detail
CHEMBL3765737
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Basic Information
| ChEMBL ID | CHEMBL3765737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPNITAUBTSROKF-NSCUHMNNSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.76
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.72 | 4.535 | 18900.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant COX-2 using arachidonic acid as substrate assess... | 26850006 |
| Prostaglandin G/H synthase 1 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of ovine COX-1 using arachidonic acid as substrate assessed as PGE2 p... | 26850006 |
| SK-BR-3 | IC50 | = | 11300.0 | nM | 4.95 | Anticancer activity against human SK-BR-3 cells assessed as cell growth inhibiti... | 32485531 |
| HT-29 | IC50 | = | 18900.0 | nM | 4.72 | Anticancer activity against human HT-29 cells assessed as cell growth inhibition... | 32485531 |
| HepG2 | IC50 | = | 18900.0 | nM | 4.72 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 32485531 |
| HT-29 | IC50 | = | 44300.0 | nM | 4.35 | Anticancer activity against human HT-29 cells assessed as cell growth inhibition... | 32485531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Mus musculus | 7 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | HepG2 | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | HT-29 | 2 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | No relevant target | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Unchecked | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Prostaglandin G/H synthase 2 | 1 |
| 26850006 | 10.1016/j.bmcl.2016.01.069 | Prostaglandin G/H synthase 1 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | HepG2 | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine