Compound Detail
CHEMBL3797361
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CC(C)Oc1ccc(C(=O)Nc2c(C(=O)O)nn(-c3ccc(C(C)C)cc3)c2-c2ccc(OCc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3797361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLACLESTZWRFRK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
7.98
ALogP
6
HBA
2
HBD
102.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Ki | 5.66 | 5.66 | 2190.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Ki | = | 2190.0 | nM | 5.66 | Displacement of FAM-p53TAD peptide from N-terminal 8x His-tagged human MDM2 (25 ... | 26982372 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 2600.0 | nM | 5.58 | Displacement of FAM-Bid peptide from N-terminal 8x His-tagged MCl-1 (unknown ori... | 26982372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26982372 | 10.1021/acs.jmedchem.5b01913 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 26982372 | 10.1021/acs.jmedchem.5b01913 | Apoptosis regulator Bcl-2 | 1 |
| 26982372 | 10.1021/acs.jmedchem.5b01913 | E3 ubiquitin-protein ligase Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine