Compound Detail
CHEMBL4454113
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
CC(C)(C)c1ccc(N2CCN(S(=O)(=O)Nc3ccc(SCCc4cccc(O)c4)cc3C(=O)O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4454113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUPRMABVNATKCH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.8
MW (Da)
5.20
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL6044 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | Ki | = | 250.0 | nM | 6.6 | Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed ... | 31971799 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 290.0 | nM | 6.54 | Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Ro... | 31971799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 31971799 | 10.1021/acs.jmedchem.9b01442 | Bcl-2-related protein A1 | 1 |
Data from ChEMBL 36 via Core Engine