Compound Detail
CHEMBL4447359
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COCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5c(Cl)c(OC)cc(OC)c5Cl)ccc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4447359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTUHAAWNNBQIDY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
585.5
MW (Da)
4.97
ALogP
8
HBA
2
HBD
104.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| NCI-H1581 CHEMBL1075516 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 7.28 | 7.28 | 52.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2004.95 | ng.hr.mL-1 | Mus musculus |
| AUC | 9009.61 | ng.hr.mL-1 | Mus musculus |
| CL | 16.63 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1410.27 | nM | Mus musculus |
| Cmax | 2814.74 | nM | Mus musculus |
| F | 71.95 | % | Mus musculus |
| T1/2 | 3.13 | hr | Mus musculus |
| T1/2 | 2.76 | hr | Mus musculus |
| Vd | 4.51 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incub... | 27326339 |
| NCI-H1581 | IC50 | = | 0.7 | nM | 9.15 | Antiproliferative activity against human NCI-H1581 cells after 72 hrs by CCK-8 a... | 27326339 |
| Fibroblast growth factor receptor 2 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human FGFR2 using poly (Glu,Tyr)4:1 as substrate incubated for 60 ... | 27326339 |
| Fibroblast growth factor receptor 3 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human FGFR3 using poly (Glu,Tyr)4:1 as substrate incubated for 60 ... | 27326339 |
| Fibroblast growth factor receptor 4 | IC50 | = | 52.7 | nM | 7.28 | Inhibition of human FGFR4 using poly (Glu,Tyr)4:1 as substrate incubated for 60 ... | 27326339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27326339 | 10.1021/acsmedchemlett.6b00066 | ADMET | 12 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | Fibroblast growth factor receptor 1 | 4 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | NCI-H1581 | 4 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | Fibroblast growth factor receptor 2 | 4 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | Fibroblast growth factor receptor 3 | 1 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | Fibroblast growth factor receptor 4 | 1 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | KG-1 | 1 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | SNU-16 | 1 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | Unchecked | 1 |
| 27326339 | 10.1021/acsmedchemlett.6b00066 | RT-112 | 1 |
Data from ChEMBL 36 via Core Engine