Compound Detail
CHEMBL4444429
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O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
Basic Information
| ChEMBL ID | CHEMBL4444429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHCTZVFESCSNEW-MHZLTWQESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.1
MW (Da)
4.46
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G1/S-specific cyclin-D1 CHEMBL3610 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G1/S-specific cyclin-D1 | Ki | = | 0.01 | nM | 11.0 | Binding affinity to human BCL1 assessed as inhibition constant | 39171975 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 re... | 31580668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580668 | 10.1021/acs.jmedchem.9b00983 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 39171975 | 10.1021/acs.jmedchem.4c01163 | G1/S-specific cyclin-D1 | 1 |
Data from ChEMBL 36 via Core Engine