Compound Detail
CHEMBL3808884
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COC(=O)c1cc2cc(NCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3808884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGQWALGGBUYLQF-UHFFFAOYSA-N |
20
Targets
28
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
562.5
MW (Da)
6.04
ALogP
7
HBA
3
HBD
113.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 8.22
EC50 13 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | EC50 | 10.4 | 9.57 | 0.0 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.22 | 7.4975 | 6.0 | 4 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.82 | 7.385 | 15.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.66 | 7.2875 | 22.0 | 4 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| HUVEC CHEMBL613979 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Tyrosine-protein kinase Yes CHEMBL2073 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Tyrosine-protein kinase FRK CHEMBL4223 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| A549 CHEMBL392 | EC50 | 7.19 | 7.19 | 64.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 6.98 | 6.98 | 104.0 | 1 |
| Tyrosine-protein kinase Fyn CHEMBL1841 | IC50 | 6.88 | 6.88 | 131.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| PBMC CHEMBL613107 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 558.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3029.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1516.31 | nM | Mus musculus |
| Cmax | 1084.35 | nM | Mus musculus |
| F | 47.0 | % | Mus musculus |
| Tmax | 0.167 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine