Compound Detail
CHEMBL4788274
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COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
Basic Information
| ChEMBL ID | CHEMBL4788274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKYIMGFMRFVOMB-LDLOPFEMSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
875.4
MW (Da)
8.87
ALogP
12
HBA
1
HBD
132.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Ki 2 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.54 | 10.54 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 10.54 | 10.54 | 0.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.3 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.0005 | - | Homo sapiens |
| Fu | 0.0004 | - | Mus musculus |
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 5.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.029 | nM | 10.54 | Inhibition of C-terminal TQ5WS-labelled QWAREIGAQLRRMADDLNAQY binding to human C... | 33146521 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 0.029 | nM | 10.54 | Binding affinity to MCL-1 (unknown origin) by quench assay | 39121336 |
| NCI-H929 | IC50 | = | 1.7 | nM | 8.77 | Antiproliferative activity against human NCI-H929 cells assessed as reduction in... | 33146521 |
| Cytochrome P450 3A4 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP3A4 (unknown origin) | 33146521 |
Literature References
Data from ChEMBL 36 via Core Engine