Compound Detail
CHEMBL1950948
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O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1950948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWWJKXMWGZAYHQ-QHHAFSJGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
5.53
ALogP
4
HBA
2
HBD
100.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 61.0 | nM | 7.21 | Antiproliferative activity against mouse MMTV-Wnt-1 cells assessed as cell viabi... | 22136251 |
| OCI-AML2 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human OCI-AML2 cells assessed as cell viabili... | 22136251 |
| MOLT-4 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human MOLT4 cells assessed as cell viability ... | 22136251 |
| K562 | IC50 | = | 690.0 | nM | 6.16 | Antiproliferative activity against human K562 cells assessed as cell viability a... | 22136251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22136251 | 10.1021/jm2011436 | KG-1 | 4 |
| 22136251 | 10.1021/jm2011436 | K562 | 2 |
| 22136251 | 10.1021/jm2011436 | OCI-AML2 | 2 |
| 22136251 | 10.1021/jm2011436 | MOLT-4 | 2 |
| 22136251 | 10.1021/jm2011436 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine