Compound Detail
CHEMBL4845828
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3ccc(O)cc3)c(C)c2C(=O)O)cc(C)c1Cl
Basic Information
| ChEMBL ID | CHEMBL4845828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDPULETYNXSHAQ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.0
MW (Da)
5.08
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.86
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.15 | 5.15 | 7020.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.83 | 4.83 | 14800.0 | 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 | = | 18.0 | nM | 7.75 | Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 32... | 34342996 |
| NCI-H929 | IC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human NCI-H929 cells assessed as decrease in ... | 34342996 |
| MV4-11 | IC50 | = | 2020.0 | nM | 5.7 | Antiproliferative activity against human MV4-11 cells assessed as decrease in ce... | 34342996 |
| NCI-H23 | IC50 | = | 2160.0 | nM | 5.67 | Antiproliferative activity against human NCI-H23 cells assessed as decrease in c... | 34342996 |
| SK-BR-3 | IC50 | = | 7020.0 | nM | 5.15 | Antiproliferative activity against human SK-BR-3 cells assessed as decrease in c... | 34342996 |
| K562 | IC50 | = | 14800.0 | nM | 4.83 | Antiproliferative activity against human K562 cells assessed as decrease in cell... | 34342996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34342996 | 10.1021/acs.jmedchem.1c00682 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | NCI-H929 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | MV4-11 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | SK-BR-3 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | NCI-H23 | 1 |
| 34342996 | 10.1021/acs.jmedchem.1c00682 | K562 | 1 |
Data from ChEMBL 36 via Core Engine