Compound Detail
CHEMBL223101
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O=C(NC(CO)(CO)CO)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL223101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQAQBZYJIGPFFM-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.2
MW (Da)
0.23
ALogP
9
HBA
4
HBD
179.3
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EMT6 CHEMBL614294 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| V79 CHEMBL614074 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EMT6 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs | 17326614 |
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs | 17326614 |
| WiDr | IC50 | = | 9800.0 | nM | 5.01 | Antiproliferative activity against human WiDr NTRneo cells after 18 hrs | 17326614 |
| V79 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... | 17326614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17326614 | 10.1021/jm061062o | V79 | 3 |
| 17326614 | 10.1021/jm061062o | EMT6 | 3 |
| 17326614 | 10.1021/jm061062o | WiDr | 3 |
| 17326614 | 10.1021/jm061062o | NON-PROTEIN TARGET | 2 |
| 17326614 | 10.1021/jm061062o | No relevant target | 2 |
| 17326614 | 10.1021/jm061062o | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine