Compound Detail
CHEMBL5204315
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C=CC(=O)Nc1cc(N2CCC(N3CCN(C)CC3)CC2)cc(F)c1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
Basic Information
| ChEMBL ID | CHEMBL5204315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBDRUPVNPNTOJR-HXUWFJFHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
667.6
MW (Da)
6.63
ALogP
8
HBA
3
HBD
101.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 1.7 | nM | 8.77 | Antiproliferative activity against mouse BAF3 cells expressing wild-type FGFR4 a... | 35271262 |
| MDA-MB-453 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... | 35271262 |
| Fibroblast growth factor receptor 4 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues)... | 35271262 |
| Hep 3B2 | IC50 | = | 47.0 | nM | 7.33 | Antiproliferative activity against human Hep3B cells assessed as inhibition of c... | 35271262 |
| NCI-H1299 | IC50 | = | 1580.0 | nM | 5.8 | Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... | 35271262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35271262 | 10.1021/acs.jmedchem.2c00096 | Fibroblast growth factor receptor 4 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | Fibroblast growth factor receptor 1 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | Fibroblast growth factor receptor 2 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | Fibroblast growth factor receptor 3 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | BaF3 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | MDA-MB-453 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | Hep 3B2 | 1 |
| 35271262 | 10.1021/acs.jmedchem.2c00096 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine