Compound Detail
CHEMBL220212
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O=C(NCCCCN1CCOCC1)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL220212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEQDLWZQUNKKKJ-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
2.63
ALogP
8
HBA
1
HBD
131.1
PSA (Ų)
0.19
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EMT6 CHEMBL614294 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 4.64 | 4.405 | 23000.0 | 2 |
| V79 CHEMBL614074 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EMT6 | IC50 | = | 7400.0 | nM | 5.13 | Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs | 17326614 |
| NON-PROTEIN TARGET | IC50 | = | 9300.0 | nM | 5.03 | Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs | 17326614 |
| WiDr | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human WiDr NTRneo cells after 18 hrs | 17326614 |
| V79 | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... | 17326614 |
| WiDr | IC50 | = | 68000.0 | nM | 4.17 | Antiproliferative activity against human wild type WiDr NTR-ve 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