Compound Detail
CHEMBL4213152
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O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2[nH]ncc2F)c1
Basic Information
| ChEMBL ID | CHEMBL4213152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXNSUPRCUTVTP-CYBMUJFWSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.8
MW (Da)
3.60
ALogP
6
HBA
3
HBD
103.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 700.0 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 0.8 | 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 |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... | 30137981 |
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