Compound Detail
CHEMBL4281706
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C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc(S(N)(=O)=O)c4)cnn3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4281706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKFOXHWATITIQK-CALCHBBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
2.90
ALogP
7
HBA
2
HBD
105.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activin receptor type-1 CHEMBL5903 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Bone morphogenetic protein receptor type-1A CHEMBL5275 | IC50 | 5.6 | 5.6 | 2534.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activin receptor type-1 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... | 30227946 |
| Bone morphogenetic protein receptor type-1A | IC50 | = | 2534.0 | nM | 5.6 | Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... | 30227946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30227946 | 10.1016/j.bmcl.2018.09.006 | Activin receptor type-1 | 1 |
| 30227946 | 10.1016/j.bmcl.2018.09.006 | Bone morphogenetic protein receptor type-1A | 1 |
| 30227946 | 10.1016/j.bmcl.2018.09.006 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine