Compound Detail
CHEMBL1172009
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CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NN)ccc43)cc2c1
Basic Information
| ChEMBL ID | CHEMBL1172009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOQCLYGXSWDFNL-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.1
MW (Da)
3.30
ALogP
8
HBA
3
HBD
163.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human HT-29 cells under hypoxic condition after 5 days by S... | 20580559 |
| SK-OV-3 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human SKOV3 cells under hypoxic condition after 5 days by S... | 20580559 |
| HT-29 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HT-29 cells under aerobic condition after 5 days by S... | 20580559 |
| SK-OV-3 | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against human SKOV3 cells under aerobic condition after 5 days by S... | 20580559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20580559 | 10.1016/j.bmc.2010.06.001 | SK-OV-3 | 3 |
| 20580559 | 10.1016/j.bmc.2010.06.001 | HT-29 | 3 |
Data from ChEMBL 36 via Core Engine