Compound Detail
CHEMBL84381
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COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(NC(=O)OCc3ccc([N+](=O)[O-])cc3OCCCN3CCOCC3)c3ccccc43)[nH]c2c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL84381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDRGAJQQDKCADY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
788.2
MW (Da)
7.09
ALogP
11
HBA
2
HBD
167.0
PSA (Ų)
0.05
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| V79 CHEMBL614074 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Mammary carcinoma cell line CHEMBL614763 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Ovarian cancer cell line CHEMBL613895 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| V79 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity in non-NTR-expressing Chinese hamster fibroblast (V79). | 12773049 |
| Mammary carcinoma cell line | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity in non-NTR-expressing mouse mammary carcinoma cell line (EMT6). | 12773049 |
| Ovarian cancer cell line | IC50 | = | 88.0 | nM | 7.06 | Cytotoxicity in non-NTR-expressing human ovarian carcinoma cell line (SKOV). | 12773049 |
| WiDr | IC50 | = | 98.0 | nM | 7.01 | Cytotoxicity in non-NTR-expressing human colon carcinoma cell line (WiDr). | 12773049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12773049 | 10.1021/jm0205191 | No relevant target | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine