Compound Detail
CHEMBL4446369
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CN1CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O
Basic Information
| ChEMBL ID | CHEMBL4446369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCZBGAPIVMKKDK-HBUYLHAMSA-N |
2
Targets
4
Activities
2
Assay Types
14
PK Parameters
7
Publications
0
Known Names
Molecular Properties
820.4
MW (Da)
4.09
ALogP
9
HBA
2
HBD
132.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Ki 2 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.22 | 10.215 | 0.1 | 2 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| OPM-2 CHEMBL2366353 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.8333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.167 | mL.min-1.kg-1 | Mus musculus |
| CL | 228.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.8333 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 246.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 163.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
| F | 20.0 | % | Mus musculus |
| F | 26.0 | % | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Rattus norvegicus |
| T1/2 | 6.2 | hr | Mus musculus |
| T1/2 | 8.7 | hr | Canis lupus familiaris |
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 | = | 0.06 | nM | 10.22 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 0.062 | nM | 10.21 | Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant | 38597264 |
| 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 | = | 19.0 | nM | 7.72 | 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 | 30 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Unchecked | 6 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | OPM-2 | 4 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | No relevant target | 3 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Mus musculus | 3 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 38597264 | 10.1021/acs.jmedchem.3c01998 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine