Compound Detail
CHEMBL5188949
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Basic Information
| ChEMBL ID | CHEMBL5188949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIFYSUAUZBQCOJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
2.39
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Ki 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 1 CHEMBL2899 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| Adenylate cyclase type 8 CHEMBL2960 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-k... | 35271288 |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 420.0 | nM | 6.38 | Antagonist activity at 5-HT2B receptor (unknown origin) transfected in HEK293 ce... | 35271288 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 900.0 | nM | 6.05 | Binding affinity to 5-HT2B receptor (unknown origin) assessed as displacement of... | 35271288 |
| Adenylate cyclase type 8 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Ca2+/ CAM stimulated human AC8 activity expressed in AC3 and AC6-k... | 35271288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35271288 | 10.1021/acs.jmedchem.1c01759 | 5-hydroxytryptamine receptor 2B | 5 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Adenylate cyclase type 8 | 3 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Adenylate cyclase type 1 | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | HEK293 | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Adenylate cyclase type 2 | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Adenylate cyclase type 5 | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Mu-type opioid receptor | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Kappa-type opioid receptor | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | Delta-type opioid receptor | 1 |
| 35271288 | 10.1021/acs.jmedchem.1c01759 | No relevant target | 1 |
| 38232131 | 10.1021/acs.jmedchem.3c01703 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine