Compound Detail
CHEMBL315736
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Basic Information
| ChEMBL ID | CHEMBL315736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NITHMFXIRVGRJD-GDNBJRDFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
3.79
ALogP
3
HBA
1
HBD
58.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] CHEMBL1293255 | IC50 | 5.98 | 5.98 | 1043.9 | 1 |
| PC-12 CHEMBL612556 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] | IC50 | = | 1043.9 | nM | 5.98 | Inhibition Assay: Experimental was performed by measuring the formation of NADH ... | - |
| PC-12 | IC50 | = | 15000.0 | nM | 4.82 | Concentration required for 50% inhibition of cell proliferation in PC12 cells us... | 15109648 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of PTP1B | 19783142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35598791 | 10.1016/j.bmcl.2022.128804 | Mus musculus | 5 |
| 35598791 | 10.1016/j.bmcl.2022.128804 | 3T3-L1 | 4 |
| 15109648 | 10.1016/j.bmcl.2004.02.087 | PC-12 | 3 |
| 15109648 | 10.1016/j.bmcl.2004.02.087 | No relevant target | 1 |
| 19783142 | 10.1016/j.bmcl.2009.09.020 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| 35598791 | 10.1016/j.bmcl.2022.128804 | Peroxisome proliferator-activated receptor gamma | 1 |
| 35598791 | 10.1016/j.bmcl.2022.128804 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine