Compound Detail
CHEMBL4782536
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Cc1nn(-c2ccccc2)c2nc(OCc3ccccc3F)c(-c3nc(N)c(N4CCOC4=O)c(N)n3)cc12
Basic Information
| ChEMBL ID | CHEMBL4782536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUXUMADMIEUCO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
4.03
ALogP
10
HBA
2
HBD
147.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.455 | 24700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 24700.0 | nM | 4.61 | Antiproliferative activity against HPASMC assessed as reduction in TGFbeta-induc... | 32914624 |
| Unchecked | IC50 | = | 49700.0 | nM | 4.3 | 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