Compound Detail
CHEMBL299499
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Basic Information
| ChEMBL ID | CHEMBL299499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNRDJYCVXAIEIV-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
4.20
ALogP
1
HBA
3
HBD
47.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.55
EC50 1 meas. best 5.02
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.31 | 5.945 | 491.4 | 2 |
| Androgen receptor CHEMBL1871 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membra... | 28385503 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 2.8 | nM | 8.55 | Displacement of [3H]DTG from sigma opioid receptor of homogenized guinea pig who... | 1648140 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 491.4 | nM | 6.31 | Inhibition of human ERG | 28385503 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human ERG expressed in CHOK1 cells by Qpatch clamp method | 28385503 |
| Androgen receptor | EC50 | = | 9500.0 | nM | 5.02 | Antagonist activity at full length human androgen receptor expressed in mammalia... | 28385503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 1648140 | 10.1021/jm00110a017 | Sigma non-opioid intracellular receptor 1 | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Androgen receptor | 1 |
| 28385503 | 10.1016/j.bmcl.2017.03.030 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine