Compound Detail
CHEMBL4519023
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COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
Basic Information
| ChEMBL ID | CHEMBL4519023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVFDNRYZXDHTHT-PXAZEXFGSA-N |
21
Targets
61
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.89
ALogP
7
HBA
2
HBD
91.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 57 meas. best 8.52
Kd 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 8.52 | 7.7513 | 3.0 | 8 |
| Son of sevenless homolog 1 CHEMBL2079846 | Kd | 8.52 | 7.7175 | 3.0 | 4 |
| SOS1-KRAS CHEMBL5465393 | IC50 | 8.4 | 8.194 | 4.0 | 10 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 6.58 | 5.0 | 7 |
| NCI-H358 CHEMBL614135 | IC50 | 7.78 | 7.522 | 16.5 | 5 |
| PANC-1 CHEMBL614139 | IC50 | 7.75 | 7.75 | 17.8 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.61 | 7.5567 | 24.8 | 3 |
| SW-620 CHEMBL612262 | IC50 | 7.52 | 7.41 | 30.1 | 2 |
| K562 CHEMBL385 | IC50 | 7.43 | 6.64 | 37.0 | 2 |
| ASPC1 CHEMBL612588 | IC50 | 7.19 | 7.19 | 64.4 | 1 |
| NCI-H441 CHEMBL1075542 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.99 | 6.88 | 102.0 | 2 |
| A549 CHEMBL392 | IC50 | 6.97 | 6.775 | 106.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.86 | 5.46 | 1370.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Protein cereblon/SOS1 CHEMBL5291681 | IC50 | 5.72 | 5.32 | 1900.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 550.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4680.0 | ng.hr.mL-1 | Mus musculus |
| CL | 504.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 69.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 521.11 | nM | Mus musculus |
| Cmax | 2270.42 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 1.7 | hr | Mus musculus |
| MRT | 2.98 | hr | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| T1/2 | 0.18 | hr | Mus musculus |
| T1/2 | 4.48 | hr | Mus musculus |
| T1/2 | 0.6017 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine