Compound Detail
CHEMBL4468645
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C[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4468645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHVJUQVROJMZJB-MQTRKTCISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.2
MW (Da)
5.00
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.4
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G1/S-specific cyclin-D1 CHEMBL3610 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.4 | 10.4 | 0.0 | 2 |
| OPM-2 CHEMBL2366353 | IC50 | 6.52 | 6.52 | 300.0 | 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 | = | 0.04 | nM | 10.4 | Inhibition of TAMRA-labeled BIM BH3 peptide binding to human Mcl1 (171 to 327 re... | 31580668 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 0.04 | nM | 10.4 | Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed... | 33253879 |
| G1/S-specific cyclin-D1 | Ki | = | 0.04 | nM | 10.4 | Binding affinity to human BCL1 assessed as inhibition constant | 39171975 |
| OPM-2 | IC50 | = | 300.0 | nM | 6.52 | Anticancer activity against human OPM-2 cells assessed as inhibition of cell via... | 33253879 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580668 | 10.1021/acs.jmedchem.9b00983 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 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 |
| 39171975 | 10.1021/acs.jmedchem.4c01163 | G1/S-specific cyclin-D1 | 1 |
Data from ChEMBL 36 via Core Engine