Compound Detail
CHEMBL4114922
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccn[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL4114922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVOJDDPNCSLEDA-HXUWFJFHSA-N |
1
Targets
7
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.58
ALogP
6
HBA
3
HBD
103.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.8 | 8.6071 | 1.6 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 600.0 | nM | Mus musculus |
| F | 73.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 1.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... | 30137981 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.5 | nM | 8.6 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.5 | nM | 8.6 | Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.5 | nM | 8.6 | Radiometric Filter-Binding Assay: Radio ABL1 (64-515) Assay: For determination o... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.8 | nM | 8.55 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.8 | nM | 8.55 | Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.8 | nM | 8.55 | Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Mus musculus | 7 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Bcr/Abl fusion protein | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | No relevant target | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | ADMET | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Tyrosine-protein kinase ABL1 | 1 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | KCL-22 | 1 |
Data from ChEMBL 36 via Core Engine