Compound Detail
CHEMBL3799125
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Basic Information
| ChEMBL ID | CHEMBL3799125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGHNVEJMJSYVRP-KRWDZBQOSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
3.74
ALogP
5
HBA
3
HBD
75.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.52
IC50 3 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 10.52 | 10.495 | 0.0 | 2 |
| Beta-1 adrenergic receptor CHEMBL3440 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| SK-MEL-5 CHEMBL614922 | IC50 | 5.15 | 5.15 | 7040.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.98 | 4.98 | 10520.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.83 | 4.83 | 14740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.03 | nM | 10.52 | Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... | 31042379 |
| Beta-2 adrenergic receptor | Ki | = | 0.034 | nM | 10.47 | Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells | 27132867 |
| Beta-1 adrenergic receptor | Ki | = | 0.21 | nM | 9.68 | Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... | 31042379 |
| D(2) dopamine receptor | Ki | = | 49.0 | nM | 7.31 | Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells | 27132867 |
| SK-MEL-5 | IC50 | = | 7040.0 | nM | 5.15 | Antiproliferative activity against human SK-MEL-5 cells assessed as cell growth ... | 32216987 |
| SK-MEL-28 | IC50 | = | 10520.0 | nM | 4.98 | Antiproliferative activity against human SK-MEL-28 cells assessed as cell growth... | 32216987 |
| A-375 | IC50 | = | 14740.0 | nM | 4.83 | Antiproliferative activity against human A375 cells assessed as cell growth inhi... | 32216987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31042379 | 10.1021/acs.jmedchem.9b00349 | Beta-1 adrenergic receptor | 5 |
| 31042379 | 10.1021/acs.jmedchem.9b00349 | Beta-2 adrenergic receptor | 5 |
| 27132867 | 10.1016/j.bmc.2016.04.028 | Beta-2 adrenergic receptor | 1 |
| 27132867 | 10.1016/j.bmc.2016.04.028 | D(2) dopamine receptor | 1 |
| 27132867 | 10.1016/j.bmc.2016.04.028 | Unchecked | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | SK-MEL-5 | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | SK-MEL-28 | 1 |
| 32216987 | 10.1016/j.bmc.2020.115404 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine