Compound Detail
CHEMBL4539543
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COC1CN(CCO[C@H]2/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)C1
Basic Information
| ChEMBL ID | CHEMBL4539543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHOWPIWHMJUNNR-REJVGJQNSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
814.5
MW (Da)
3.47
ALogP
10
HBA
2
HBD
141.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| OPM-2 CHEMBL2366353 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
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 | = | 0.1 | nM | 10.0 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| OPM-2 | IC50 | = | 53.0 | nM | 7.28 | Antiproliferative activity against human OPM2 cells assessed as reduction in cel... | 31736296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31736296 | 10.1021/acs.jmedchem.9b01310 | ADMET | 3 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | OPM-2 | 1 |
Data from ChEMBL 36 via Core Engine