Compound Detail
CHEMBL5569989
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COc1cc(CN2CCN(C)CC2=O)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
Basic Information
| ChEMBL ID | CHEMBL5569989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJBVCBBLZYLWCN-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.5
MW (Da)
3.93
ALogP
10
HBA
2
HBD
162.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Fibroblast growth factor receptor 4 CHEMBL3973 | IC50 | 7.59 | 7.59 | 25.4 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 7.25 | 7.25 | 56.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 1.1 | nM | 8.96 | Antiproliferative activity against mouse BaF3 cells harboring wild type FGFR4 as... | 38348819 |
| Fibroblast growth factor receptor 4 | IC50 | = | 25.4 | nM | 7.59 | Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escheri... | 38348819 |
| Hep 3B2 | IC50 | = | 56.3 | nM | 7.25 | Antiproliferative activity against human Hep3B cells assessed as inhibition of c... | 38348819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38348819 | 10.1021/acs.jmedchem.3c01810 | BaF3 | 2 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | Fibroblast growth factor receptor 4 | 1 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | Hep 3B2 | 1 |
| 38348819 | 10.1021/acs.jmedchem.3c01810 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine