Compound Detail
CHEMBL2392656
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2392656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCNHNBLSNVSJTJ-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
214.3
MW (Da)
3.25
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
EC50 1 meas. best 5.86
Kd 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.06 | 7.06 | 86.9 | 1 |
| Estrogen receptor beta CHEMBL242 | EC50 | 5.86 | 5.86 | 1395.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 5.21 | 5.21 | 6160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origi... | 38888292 |
| Programmed cell death 1 ligand 1 | Kd | = | 86.9 | nM | 7.06 | Binding affinity to PD-L1 (unknown origin) assessed as dissociation constant by ... | 38888292 |
| Estrogen receptor beta | EC50 | = | 1395.0 | nM | 5.86 | Agonist activity at ERbeta (unknown origin) expressed in human HeLa cells assess... | 31879182 |
| Estrogen receptor beta | IC50 | = | 2400.0 | nM | 5.62 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERbeta li... | 31879182 |
| Estrogen receptor | IC50 | = | 6160.0 | nM | 5.21 | Displacement of [3H]17-beta estradiol from GST-fused human recombinant ERalpha l... | 31879182 |
| Unchecked | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of rabbit skeletal muscle sarco/endoplasmic reticulum calcium ATPase ... | 23643898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor beta | 3 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Estrogen receptor | 2 |
| 23643898 | 10.1016/j.bmc.2013.04.012 | Unchecked | 1 |
| 31879182 | 10.1016/j.bmc.2019.115274 | Unchecked | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 38888292 | 10.1021/acs.jmedchem.4c01057 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine