Compound Detail
CHEMBL5589752
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CCN(CC)/[N+]([O-])=N/OCOC(=O)CCCCOc1c(OC)cc(/C=C/C(=O)N2CCC=C(Cl)C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5589752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOKNPONZRXLWIB-ZBKWWODQSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.0
MW (Da)
3.80
ALogP
10
HBA
0
HBD
142.3
PSA (Ų)
0.05
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.22 | 6.16 | 600.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.22 | 6.135 | 600.0 | 2 |
| CCD-841CoN CHEMBL4296406 | IC50 | 5.21 | 5.08 | 6100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by M... | 39045852 |
| A549 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... | 39045852 |
| A549 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human A549 cells incubated for 24 hrs by MTT ... | 39045852 |
| HCT-116 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human HCT-116 cells incubated for 24 hrs by M... | 39045852 |
| CCD-841CoN | IC50 | = | 6100.0 | nM | 5.21 | Cytotoxicity against human CCD-841CoN cells incubated for 72 hrs by MTT assay | 39045852 |
| CCD-841CoN | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human CCD-841CoN cells incubated for 24 hrs by MTT assay | 39045852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39045852 | 10.1021/acs.jnatprod.4c00084 | HCT-116 | 5 |
| 39045852 | 10.1021/acs.jnatprod.4c00084 | A549 | 4 |
| 39045852 | 10.1021/acs.jnatprod.4c00084 | Unchecked | 3 |
| 39045852 | 10.1021/acs.jnatprod.4c00084 | CCD-841CoN | 2 |
| 39045852 | 10.1021/acs.jnatprod.4c00084 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine