Compound Detail
CHEMBL4588330
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CN1CC/C=C/[C@H](OCCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
Basic Information
| ChEMBL ID | CHEMBL4588330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKBIBIVFJYFGTK-FKJXRHBNSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
834.4
MW (Da)
4.48
ALogP
9
HBA
2
HBD
132.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| OPM-2 CHEMBL2366353 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.333 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| T1/2 | 5.5 | hr | Rattus norvegicus |
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 | = | 0.1 | nM | 10.0 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| OPM-2 | IC50 | = | 36.0 | nM | 7.44 | Antiproliferative activity against human OPM2 cells assessed as reduction in cel... | 31736296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31736296 | 10.1021/acs.jmedchem.9b01310 | ADMET | 3 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | OPM-2 | 1 |
Data from ChEMBL 36 via Core Engine