Compound Detail
CHEMBL5402879
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Basic Information
| ChEMBL ID | CHEMBL5402879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAIIYJUIUIVUKE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.20
ALogP
8
HBA
2
HBD
113.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.06 | 5.06 | 8720.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 1.283 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein receptor type-2 | Ki | = | 40.0 | nM | 7.4 | Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... | 36719862 |
| Unchecked | IC50 | = | 8720.0 | nM | 5.06 | Inhibition of BMP signalling pathway in BMP2-stimulated human HEK293T cells expr... | 36719862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Unchecked | 5 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | ADMET | 4 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Bone morphogenetic protein receptor type-2 | 1 |
Data from ChEMBL 36 via Core Engine