Compound Detail
CHEMBL5181536
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COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5181536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXDCACLUETVZNL-CALCHBBNSA-N |
8
Targets
13
Activities
1
Assay Types
9
PK Parameters
19
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.44
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activin receptor type-1 CHEMBL5903 | IC50 | 9.01 | 8.11 | 1.0 | 2 |
| Activin receptor type-1-like CHEMBL5311 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Hepcidin CHEMBL3989381 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 6.75 | 6.6733 | 176.0 | 3 |
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 6.67 | 6.595 | 213.0 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.24 | 6.07 | 577.0 | 2 |
| Bone morphogenetic protein receptor type-1A CHEMBL5275 | IC50 | 6.04 | 6.04 | 901.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1881.51 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 174678.32 | ng.hr.mL-1 | Mus musculus |
| AUC | 12171.73 | ng.hr.mL-1 | Mus musculus |
| CL | 16.67 | mL.min-1.kg-1 | Homo sapiens |
| CL | 18.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 434.0 | nM | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| Fu | 0.043 | - | Homo sapiens |
| T1/2 | 5.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine