Compound Detail
CHEMBL5439250
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CC(=O)N1Cc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL5439250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYMKGQPTZIRPMA-IYBDPMFKSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.78
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.79 | 8.79 | 1.6 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.65 | 5.65 | 2238.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 97.81 | ng.hr.mL-1 | Mus musculus |
| AUC | 103.44 | ng.hr.mL-1 | Mus musculus |
| Cmax | 73.72 | nM | Mus musculus |
| MRT | 2.29 | hr | Mus musculus |
| T1/2 | 1.21 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 0.34 | nM | 9.47 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 37584545 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 1.63 | nM | 8.79 | Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S an... | 37584545 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 13.1 | nM | 7.88 | Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substr... | 37584545 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 2238.0 | nM | 5.65 | 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