Compound Detail
CHEMBL5398151
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CNC(=O)CCc1ccc(C(=O)NCc2cccc(N3CCN(c4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4OC)CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5398151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSNLCCKRVCPONE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
2.81
ALogP
10
HBA
4
HBD
171.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Ki 1 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | Ki | 7.69 | 7.69 | 20.6 | 1 |
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.31 | 5.31 | 4870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1167 | hr | Mus musculus |
| T1/2 | 0.3667 | 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 | = | 20.6 | nM | 7.69 | Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... | 36719862 |
| Bone morphogenetic protein receptor type-2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... | 36719862 |
| Unchecked | IC50 | = | 4870.0 | nM | 5.31 | 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 | ADMET | 4 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Bone morphogenetic protein receptor type-2 | 3 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Unchecked | 3 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Activin receptor type-1-like | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Activin receptor type-1 | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Bone morphogenetic protein receptor type-1A | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Activin receptor type-1B | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | TGF-beta receptor type-1 | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Bone morphogenetic protein receptor type-1B | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | TGF-beta receptor type-2 | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Activin receptor type-2A | 1 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Activin receptor type-2B | 1 |
Data from ChEMBL 36 via Core Engine