Compound Detail
CHEMBL4463461
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CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(N)=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
Basic Information
| ChEMBL ID | CHEMBL4463461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAHYXFGRNKSIAC-GBIPVCRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.2
MW (Da)
4.34
ALogP
6
HBA
2
HBD
105.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 6.82 | 6.82 | 153.0 | 1 |
| OPM-2 CHEMBL2366353 | IC50 | 6.01 | 6.01 | 969.0 | 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 | IC50 | = | 153.0 | nM | 6.82 | Inhibition of recombinant C-terminal His6x-tagged human Mcl-1 (171 to 327 residu... | 31736296 |
| OPM-2 | IC50 | = | 969.0 | nM | 6.01 | 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 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 31736296 | 10.1021/acs.jmedchem.9b01310 | OPM-2 | 1 |
Data from ChEMBL 36 via Core Engine