Compound Detail
CHEMBL5188971
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CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5188971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWCRFDJCAWSIKY-ZACQAIPSSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
2.27
ALogP
9
HBA
2
HBD
115.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activin receptor type-1 CHEMBL5903 | IC50 | 8.31 | 7.49 | 4.9 | 2 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activin receptor type-1 | IC50 | = | 4.9 | nM | 8.31 | Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues)... | 35859885 |
| Activin receptor type-1 | IC50 | = | 212.0 | nM | 6.67 | Inhibition of ALK2 in human HeLa cells assessed as reduction in BMP-7 induced SM... | 35859885 |
| Fibroblast growth factor receptor 3 | IC50 | = | 1250.0 | nM | 5.9 | Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... | - |
| Fibroblast growth factor receptor 1 | IC50 | = | 1250.0 | nM | 5.9 | Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... | - |
| Fibroblast growth factor receptor 2 | IC50 | = | 1250.0 | nM | 5.9 | Enzymatic Assay: un-Phosphorylated (UP): The inhibitor potency of the exemplifie... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859885 | 10.1021/acsmedchemlett.2c00206 | Activin receptor type-1 | 2 |
Data from ChEMBL 36 via Core Engine