Compound Detail
CHEMBL4460664
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CN1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O
Basic Information
| ChEMBL ID | CHEMBL4460664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NENLDKHBYQOITN-KUBDOZOZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
4.50
ALogP
6
HBA
3
HBD
110.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 7.96 | 7.96 | 11.0 | 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 | = | 1.0 | nM | 9.0 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31736296 | 10.1021/acs.jmedchem.9b01310 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
Data from ChEMBL 36 via Core Engine