Compound Detail
CHEMBL1834661
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CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1834661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAYIXESJSMZIQJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
6.41
ALogP
7
HBA
2
HBD
91.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.92 | 5.57 | 1200.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 3 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of GST-fusion FGFR3 K650E mutant using [gamma33P]ATP as substrate aft... | 21936542 |
| BaF3 | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against mouse BAF3 cell line transformed with TEL-FGF... | 21936542 |
| Cytochrome P450 2C19 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP2C19 using CEC as substrate | 21936542 |
| Cytochrome P450 3A4 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP3A4 using BFC as substrate | 21936542 |
| Cytochrome P450 2C9 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C9 using MFC as substrate | 21936542 |
| Cytochrome P450 3A4 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of CYP3A4 using DBF as substrate | 21936542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21936542 | 10.1021/jm2006222 | Cytochrome P450 3A4 | 2 |
| 21936542 | 10.1021/jm2006222 | Cytochrome P450 1A2 | 1 |
| 21936542 | 10.1021/jm2006222 | Cytochrome P450 2D6 | 1 |
| 21936542 | 10.1021/jm2006222 | Cytochrome P450 2C9 | 1 |
| 21936542 | 10.1021/jm2006222 | BaF3 | 1 |
| 21936542 | 10.1021/jm2006222 | Fibroblast growth factor receptor 3 | 1 |
| 21936542 | 10.1021/jm2006222 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine