Compound Detail
CHEMBL5181717
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C[C@@H]1[C@@H](C)C/C=C/[C@@](O)(CC(=O)N(C)C)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5181717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZHFIIDHSWYJHA-NXHLMBQGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
684.3
MW (Da)
5.09
ALogP
7
HBA
2
HBD
116.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Ki 1 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.85 | 10.85 | 0.0 | 1 |
| OPM-2 CHEMBL2366353 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 0.014 | nM | 10.85 | Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed... | 33253879 |
| OPM-2 | IC50 | = | 52.0 | nM | 7.28 | Anticancer activity against human OPM-2 cells assessed as inhibition of cell via... | 33253879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33253879 | 10.1016/j.bmcl.2020.127717 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 33253879 | 10.1016/j.bmcl.2020.127717 | OPM-2 | 1 |
Data from ChEMBL 36 via Core Engine