Compound Detail
CHEMBL5542775
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CC1C/C=C/C(O)C2CCC2CN2CC3(CCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)C1C
Basic Information
| ChEMBL ID | CHEMBL5542775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISJBGABZIRLDNK-HWKANZROSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.2
MW (Da)
4.85
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.04
Ki 1 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| AMO1 CHEMBL4523558 | EC50 | 7.04 | 7.04 | 90.6 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 6.97 | 6.97 | 106.0 | 1 |
| NCI-H929 CHEMBL4296391 | EC50 | 6.71 | 6.71 | 195.0 | 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 | = | 0.076 | nM | 10.12 | Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant | 38597264 |
| AMO1 | EC50 | = | 90.6 | nM | 7.04 | Antiproliferative activity against human AMO1 cells assessed as reduction in cel... | 38597264 |
| MV4-11 | EC50 | = | 106.0 | nM | 6.97 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 38597264 |
| NCI-H929 | EC50 | = | 195.0 | nM | 6.71 | Antiproliferative activity against human NCI-H929 cells assessed as reduction in... | 38597264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38597264 | 10.1021/acs.jmedchem.3c01998 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | AMO1 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | NCI-H929 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine