Compound Detail
CHEMBL83545
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COc1cc([N+](=O)[O-])ccc1COC(=O)Nc1ccc(COC(=O)Nc2cc3c(c4ccccc24)C(CCl)CN3C(=O)c2cc3cc(OC)c(OC)c(OC)c3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL83545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXKBULZQBLZEFT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
824.2
MW (Da)
8.74
ALogP
11
HBA
3
HBD
192.8
PSA (Ų)
0.06
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| V79 CHEMBL614074 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Mammary carcinoma cell line CHEMBL614763 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Ovarian cancer cell line CHEMBL613895 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 6.53 | 6.53 | 295.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| V79 | IC50 | = | 54.0 | nM | 7.27 | Cytotoxicity in non-NTR-expressing Chinese hamster fibroblast (V79). | 12773049 |
| Mammary carcinoma cell line | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity in non-NTR-expressing mouse mammary carcinoma cell line (EMT6). | 12773049 |
| Ovarian cancer cell line | IC50 | = | 223.0 | nM | 6.65 | Cytotoxicity in non-NTR-expressing human ovarian carcinoma cell line (SKOV). | 12773049 |
| WiDr | IC50 | = | 295.0 | nM | 6.53 | Cytotoxicity in non-NTR-expressing human colon carcinoma cell line (WiDr). | 12773049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773049 | 10.1021/jm0205191 | Ovarian cancer cell line | 2 |
| 12773049 | 10.1021/jm0205191 | WiDr | 2 |
| 12773049 | 10.1021/jm0205191 | V79 | 2 |
| 12773049 | 10.1021/jm0205191 | Mammary carcinoma cell line | 2 |
| 12773049 | 10.1021/jm0205191 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine