Compound Detail
CHEMBL3330912
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C(=NNC(=O)NCCCC(C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3330912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXHLPWUSNYOETR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
5.59
ALogP
7
HBA
3
HBD
106.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.55 | 5.385 | 2800.0 | 2 |
| Lipoxygenase CHEMBL1641359 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... | 29407988 |
| Plasmodium falciparum | IC50 | = | 2300.0 | nM | 5.64 | Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... | 29407988 |
| MCF7 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 29407988 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Cytostatic activity against human MCF7 cells assessed as growth inhibition after... | 25203780 |
| Lipoxygenase | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet... | 25203780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25203780 | 10.1016/j.ejmech.2014.09.013 | NON-PROTEIN TARGET | 3 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | No relevant target | 3 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | MCF7 | 2 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | NCI-H460 | 2 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | L6 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | L1210 | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium complex sp. | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium tuberculosis | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | A2780 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | Lipoxygenase | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | MCF7 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | SW-620 | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | HeLa | 1 |
| 25203780 | 10.1016/j.ejmech.2014.09.013 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine