Compound Detail
CHEMBL4850731
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CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4850731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKUKBCVJQXCFKM-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
15
PK Parameters
20
Publications
0
Known Names
Molecular Properties
518.0
MW (Da)
5.58
ALogP
6
HBA
1
HBD
102.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.44
Kd 1 meas. best 9.64
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Kd | 9.64 | 9.64 | 0.2 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 5.52 | 5.52 | 3020.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3291.61 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4527.54 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 67.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 15.18 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3885.88 | nM | Rattus norvegicus |
| F | 41.3 | % | Rattus norvegicus |
| T1/2 | 0.75 | hr | Rattus norvegicus |
| T1/2 | 0.83 | hr | Homo sapiens |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 3.08 | L.kg-1 | Rattus norvegicus |
| Vd | 6.655 | L.kg-1 | 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 | Kd | = | 0.23 | nM | 9.64 | Binding affinity to human partial length MCL1 (D172N to R329 residues) expressed... | 34342996 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 32... | 34342996 |
| NCI-H929 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human NCI-H929 cells assessed as decrease in ... | 34342996 |
| MV4-11 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... | 34342996 |
| SK-BR-3 | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human SK-BR-3 cells assessed as decrease in c... | 34342996 |
| NCI-H23 | IC50 | = | 3020.0 | nM | 5.52 | Antiproliferative activity against human NCI-H23 cells assessed as decrease in c... | 34342996 |
Literature References
Data from ChEMBL 36 via Core Engine