Compound Detail
CHEMBL5538127
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COc1ccccc1-c1nccc(COc2ccccc2C[C@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
Basic Information
| ChEMBL ID | CHEMBL5538127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKYIMGFMRFVOMB-KDXMTYKHSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
875.4
MW (Da)
8.87
ALogP
12
HBA
1
HBD
132.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.69
Ki 1 meas. best 10.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.59 | 10.59 | 0.0 | 1 |
| AMO1 CHEMBL4523558 | EC50 | 8.69 | 8.69 | 2.1 | 1 |
| NCI-H929 CHEMBL4296391 | EC50 | 8.32 | 8.32 | 4.8 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 7.96 | 7.96 | 10.9 | 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 | = | 0.026 | nM | 10.59 | Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by Fl... | 38597264 |
| AMO1 | EC50 | = | 2.06 | nM | 8.69 | Antiproliferative activity against human AMO1 cells assessed as reduction in cel... | 38597264 |
| NCI-H929 | EC50 | = | 4.75 | nM | 8.32 | Antiproliferative activity against human NCI-H929 cells assessed as reduction in... | 38597264 |
| MV4-11 | EC50 | = | 10.87 | nM | 7.96 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 38597264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38597264 | 10.1021/acs.jmedchem.3c01998 | AMO1 | 3 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | NCI-H929 | 2 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | NCI-H522 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | SK-BR-3 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | SK-MEL-2 | 1 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine