Compound Detail
CHEMBL5596355
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COc1ccc(OCc2c(-c3cccc4c(CCCOc5cc(C)c(Cl)c(C)c5)c(C(=O)O)[nH]c34)c(C(=O)NCC3CC3)nn2C)cc1
Basic Information
| ChEMBL ID | CHEMBL5596355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXINAFKPRVVRBF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
671.2
MW (Da)
7.28
ALogP
7
HBA
3
HBD
127.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Ki 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.52 | 4.52 | 30480.0 | 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 | = | 220.0 | nM | 6.66 | Binding affinity to Mcl-1 (unknown origin) pre-incubated for 30 mins followed by... | 39121336 |
| HL-60 | IC50 | = | 30480.0 | nM | 4.52 | Antiproliferative activity against human HL-60 cells assessed as growth inhibiti... | 39121336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39121336 | 10.1021/acs.jmedchem.4c00643 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 39121336 | 10.1021/acs.jmedchem.4c00643 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine