Compound Detail
CHEMBL5410841
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N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CO)C4)ncc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5410841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXRKPNCKZKIFMK-IYBDPMFKSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.80
ALogP
7
HBA
4
HBD
116.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.69 | 5.69 | 2031.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 340.24 | ng.hr.mL-1 | Mus musculus |
| AUC | 410.68 | ng.hr.mL-1 | Mus musculus |
| Cmax | 348.55 | nM | Mus musculus |
| MRT | 3.43 | hr | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 0.28 | nM | 9.55 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 37584545 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 0.46 | nM | 9.34 | Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S an... | 37584545 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 17.6 | nM | 7.75 | Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substr... | 37584545 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 2031.0 | nM | 5.69 | Inhibition of c-KIT (unknown origin) using peptide substrate TK-S and ATP as sub... | 37584545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37584545 | 10.1021/acs.jmedchem.3c00245 | ADMET | 6 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | BaF3 | 3 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Serine/threonine-protein kinase Chk1 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | MV4-11 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Mast/stem cell growth factor receptor Kit | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine