Compound Detail
CHEMBL3357099
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Basic Information
| ChEMBL ID | CHEMBL3357099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRHPSVOQMSTNBT-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
268.3
MW (Da)
3.60
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.49 | 5.445 | 3230.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 5.12 | 5.075 | 7530.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of COX-1 in human OVCAR3 cells by cell-based assay | 25408841 |
| Prostaglandin G/H synthase 1 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of ovine COX-1 assessed as inhibition of [14C]arachidonic acid to rad... | 25408841 |
| K562 | IC50 | = | 3230.0 | nM | 5.49 | Induction of apoptosis in human K562 cells assessed as caspase 3/7 activity afte... | 29223099 |
| K562 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human K562 cells assessed as reduction in cell viability af... | 29223099 |
| HL-60 | IC50 | = | 7530.0 | nM | 5.12 | Induction of apoptosis in human HL60 cells assessed as caspase 3/7 activity afte... | 29223099 |
| HL-60 | IC50 | = | 9340.0 | nM | 5.03 | Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... | 29223099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Staphylococcus aureus | 4 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Klebsiella pneumoniae | 4 |
| 25408841 | 10.1021/ml500344j | Prostaglandin G/H synthase 1 | 2 |
| 25408841 | 10.1021/ml500344j | Prostaglandin G/H synthase 2 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | TERT-RPE1 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | K562 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | HL-60 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | PC-3 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | HepG2 | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Staphylococcus epidermidis | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Enterococcus sp. | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Escherichia coli | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | Pseudomonas aeruginosa | 2 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | BJ | 1 |
| 29223099 | 10.1016/j.ejmech.2017.11.078 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine