Compound Detail
CHEMBL5404269
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CNC(=O)[C@@H]1CC[C@@H](n2c(-c3ccc4cnccc4c3)nc3ccc(C(=O)NCc4cccc(C(N)=O)c4)cc32)C1
Basic Information
| ChEMBL ID | CHEMBL5404269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOCCUBNXBUXTNS-ZEQKJWHPSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.37
ALogP
6
HBA
3
HBD
132.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.75
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Bone morphogenetic protein receptor type-2 CHEMBL5467 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 0.1167 | 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 | = | 6.2 | nM | 8.21 | Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... | 36719862 |
| Bone morphogenetic protein receptor type-2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of recombinant C-terminal 6His-tagged human BMPR2 (188 to 517 residue... | 36719862 |
| Unchecked | IC50 | = | 24100.0 | nM | 4.62 | 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 | 7 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | Bone morphogenetic protein receptor type-2 | 4 |
| 36719862 | 10.1021/acs.jmedchem.2c01886 | ADMET | 4 |
| 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