Compound Detail
CHEMBL4749361
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CCCCOC(=O)Nc1c(N)nc(-c2cc3c(C)nn(-c4ccccc4)c3nc2OCc2ccccc2F)nc1N
Basic Information
| ChEMBL ID | CHEMBL4749361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHIGRXBQSXGSQM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
5.42
ALogP
10
HBA
3
HBD
156.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.47 | 21700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21700.0 | nM | 4.66 | Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... | 32914624 |
| Unchecked | IC50 | = | 52800.0 | nM | 4.28 | Antiproliferative activity against HLF1 cells assessed as reduction in TGFbeta-i... | 32914624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32914624 | 10.1021/acs.jmedchem.0c01132 | Unchecked | 2 |
| 32914624 | 10.1021/acs.jmedchem.0c01132 | Aorta | 2 |
Data from ChEMBL 36 via Core Engine