Compound Detail
CHEMBL1412036
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CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(C)c(C)ccc4s3)cc2)CC1.Cl
Basic Information
| ChEMBL ID | CHEMBL1412036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISQNJABUKHRNHJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1619773 |
| Active Moiety | CHEMBL1619773 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
3.97
ALogP
8
HBA
0
HBD
103.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.28 | 4.765 | 5276.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5276.67 | nM | 5.28 | PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits ... | - |
| Unchecked | IC50 | = | 56793.33 | nM | 4.25 | PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits o... | - |
Data from ChEMBL 36 via Core Engine