Compound Detail
CHEMBL5591770
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COc1cnccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(C)=O)c[nH]3)s2)C2CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL5591770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHTCHCUICJOIGJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.33
ALogP
9
HBA
2
HBD
132.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activin receptor type-1B CHEMBL5310 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Activin receptor type-1 CHEMBL5903 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Activin receptor type-1-like CHEMBL5311 | IC50 | 7.78 | 7.78 | 16.6 | 1 |
| Activin receptor type-2B CHEMBL5466 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| Bone morphogenetic protein receptor type-1A CHEMBL5275 | IC50 | 7.25 | 7.25 | 55.6 | 1 |
| Bone morphogenetic protein receptor type-1B CHEMBL5476 | IC50 | 7.08 | 7.08 | 82.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activin receptor type-1B | IC50 | = | 2.1 | nM | 8.68 | Inhibition of ALK4 (unknown origin) by TR-FRET assay | 38759932 |
| TGF-beta receptor type-1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of ALK5 (unknown origin) by TR-FRET assay | 38759932 |
| Activin receptor type-1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of ALK2 (unknown origin) by TR-FRET assay | 38759932 |
| Activin receptor type-1-like | IC50 | = | 16.6 | nM | 7.78 | Inhibition of ALK1 (unknown origin) by TR-FRET assay | 38759932 |
| Activin receptor type-2B | IC50 | = | 17.9 | nM | 7.75 | Inhibition of ACTR2B (unknown origin) by TR-FRET assay | 38759932 |
| Bone morphogenetic protein receptor type-1A | IC50 | = | 55.6 | nM | 7.25 | Inhibition of ALK3 (unknown origin) by TR-FRET assay | 38759932 |
| Bone morphogenetic protein receptor type-1B | IC50 | = | 82.4 | nM | 7.08 | Inhibition of ALK6 (unknown origin) by TR-FRET assay | 38759932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38759932 | 10.1016/j.bmcl.2024.129797 | TGF-beta receptor type-1 | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Activin receptor type-1-like | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Activin receptor type-1 | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Bone morphogenetic protein receptor type-1A | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Activin receptor type-1B | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Bone morphogenetic protein receptor type-1B | 1 |
| 38759932 | 10.1016/j.bmcl.2024.129797 | Activin receptor type-2B | 1 |
Data from ChEMBL 36 via Core Engine