Compound Detail
CHEMBL4280403
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COc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL4280403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNSBNXNERMFXJW-PXLJZGITSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
822.9
MW (Da)
7.87
ALogP
12
HBA
1
HBD
151.2
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.49 | 5.49 | 3257.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.3 | 5.3 | 5050.0 | 1 |
| HEL CHEMBL613888 | IC50 | 5.24 | 5.24 | 5720.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.14 | 5.14 | 7303.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.79 | 4.79 | 16180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2510.0 | nM | 5.6 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... | 30109000 |
| Unchecked | IC50 | = | 3257.0 | nM | 5.49 | Antiproliferative activity against human WM9 cells after 48 hrs by MTT assay | 30109000 |
| K562 | IC50 | = | 5050.0 | nM | 5.3 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 30109000 |
| HEL | IC50 | = | 5720.0 | nM | 5.24 | Antiproliferative activity against HEL cells after 48 hrs by MTT assay | 30109000 |
| PC-3 | IC50 | = | 7303.0 | nM | 5.14 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 30109000 |
| L02 | IC50 | = | 16180.0 | nM | 4.79 | Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay | 30109000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30109000 | 10.1039/C8MD00125A | MDA-MB-231 | 1 |
| 30109000 | 10.1039/C8MD00125A | Unchecked | 1 |
| 30109000 | 10.1039/C8MD00125A | PC-3 | 1 |
| 30109000 | 10.1039/C8MD00125A | L02 | 1 |
| 30109000 | 10.1039/C8MD00125A | K562 | 1 |
| 30109000 | 10.1039/C8MD00125A | HEL | 1 |
Data from ChEMBL 36 via Core Engine