Compound Detail
CHEMBL5403690
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CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
Basic Information
| ChEMBL ID | CHEMBL5403690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHDKPFSHXFFALR-HDICACEKSA-N |
11
Targets
11
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.97
ALogP
7
HBA
4
HBD
116.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| AMPK alpha2/beta1/gamma1 CHEMBL3038455 | IC50 | 7.74 | 7.74 | 18.4 | 1 |
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 7.19 | 7.19 | 64.3 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 7.04 | 7.04 | 91.6 | 1 |
| Z-138 CHEMBL4483276 | IC50 | 6.94 | 6.94 | 115.0 | 1 |
| JeKo-1 CHEMBL4296445 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.73 | 5.73 | 1874.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.23 | 4.23 | 58400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1565.74 | ng.hr.mL-1 | Mus musculus |
| AUC | 1662.69 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1127.19 | nM | Mus musculus |
| MRT | 5.73 | hr | Mus musculus |
| T1/2 | 5.6 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine