Compound Detail
CHEMBL4796830
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Basic Information
| ChEMBL ID | CHEMBL4796830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNWDPZQOSZEAIC-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
5.49
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.05
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.5 | 5.5 | 3125.4 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.05 | 5.05 | 8812.3 | 1 |
| NCI-H929 CHEMBL4296391 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| LP-1 CHEMBL2366066 | IC50 | 4.73 | 4.73 | 18800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
| L-363 CHEMBL2366267 | IC50 | 4.6 | 4.6 | 24900.0 | 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 | = | 3125.4 | nM | 5.5 | Displacement of Flu-BID/FAM-BID from His-tagged Mcl-1 (171 to 327 residues) (unk... | 32794745 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 8812.3 | nM | 5.05 | Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) bi... | 32794745 |
| NCI-H929 | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human NCI-H929 cells after 24 hrs by MTT assay | 32794745 |
| K562 | IC50 | = | 17900.0 | nM | 4.75 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 32794745 |
| LP-1 | IC50 | = | 18800.0 | nM | 4.73 | Cytotoxicity against human LP-1 cells after 24 hrs by MTT assay | 32794745 |
| Unchecked | IC50 | = | 21400.0 | nM | 4.67 | Cytotoxicity against human MOLP8 cells after 24 hrs by MTT assay | 32794745 |
| L-363 | IC50 | = | 24900.0 | nM | 4.6 | Cytotoxicity against human L-363 cells after 24 hrs by MTT assay | 32794745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32794745 | 10.1021/acs.jmedchem.9b02047 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 3 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | Unchecked | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | L-363 | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | K562 | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | NCI-H929 | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | LP-1 | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | MM1.S | 1 |
| 32794745 | 10.1021/acs.jmedchem.9b02047 | KMS-12-PE | 1 |
Data from ChEMBL 36 via Core Engine