Compound Detail
CHEMBL2180320
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Basic Information
| ChEMBL ID | CHEMBL2180320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMCZCWWAGOARCM-UHFFFAOYSA-N |
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.15
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.49
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.49 | 5.49 | 3250.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.39 | 5.39 | 4060.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.36 | 5.36 | 4370.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.28 | 5.28 | 5240.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.21 | 6120.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.16 | 5.16 | 6850.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.3 | 4.3 | 50330.0 | 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 | = | 13.0 | nM | 7.89 | Binding affinity to Mcl-1 after 30 mins by florescence polarization assay | 23167494 |
| Apoptosis regulator Bcl-2 | Ki | = | 24.0 | nM | 7.62 | Binding affinity to Bcl-2 after 30 mins by florescence polarization assay | 23167494 |
| K562 | IC50 | = | 3250.0 | nM | 5.49 | Cytotoxicity against human K562 cells by MTT assay | 23167494 |
| U-937 | IC50 | = | 4060.0 | nM | 5.39 | Cytotoxicity against human U937 cells by MTT assay | 23167494 |
| NON-PROTEIN TARGET | IC50 | = | 4370.0 | nM | 5.36 | Cytotoxicity against human NCI-H1688 cells by MTT assay | 23167494 |
| HeLa | IC50 | = | 5240.0 | nM | 5.28 | Cytotoxicity against human HeLa cells by MTT assay | 23167494 |
| MCF7 | IC50 | = | 6120.0 | nM | 5.21 | Cytotoxicity against human MCF7 cells by MTT assay | 23167494 |
| SMMC-7721 | IC50 | = | 6850.0 | nM | 5.16 | Cytotoxicity against human SMMC7721 cells by MTT assay | 23167494 |
| HEK293 | IC50 | = | 50330.0 | nM | 4.3 | Cytotoxicity against human HEK293 cells by MTT assay | 23167494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23167494 | 10.1021/jm301504b | MCF7 | 4 |
| 23167494 | 10.1021/jm301504b | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 23167494 | 10.1021/jm301504b | Apoptosis regulator Bcl-2 | 2 |
| 23167494 | 10.1021/jm301504b | NON-PROTEIN TARGET | 1 |
| 23167494 | 10.1021/jm301504b | Nucleic Acid | 1 |
| 23167494 | 10.1021/jm301504b | HEK293 | 1 |
| 23167494 | 10.1021/jm301504b | HeLa | 1 |
| 23167494 | 10.1021/jm301504b | SMMC-7721 | 1 |
| 23167494 | 10.1021/jm301504b | U-937 | 1 |
| 23167494 | 10.1021/jm301504b | K562 | 1 |
Data from ChEMBL 36 via Core Engine