Compound Detail
CHEMBL307767
NETROPSIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL307767 |
| Name | NETROPSIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDBIFFKSXLYUOT-UHFFFAOYSA-N |
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
-0.91
ALogP
7
HBA
8
HBD
208.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.35
EC50 3 meas. best 5.29
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Nucleic Acid CHEMBL345 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
| KB CHEMBL398 | IC50 | 4.33 | 4.33 | 47100.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | Kd | = | 1.0 | nM | 9.0 | Binding affinity to minor groove region of DNA | 19435662 |
| Nucleic Acid | EC50 | = | 5100.0 | nM | 5.29 | Binding affinity to calf thymus DNA assessed as decrease in ethidium bromide flu... | 20144868 |
| Staphylococcus aureus | EC50 | = | 11000.0 | nM | 4.96 | Antimicrobial activity against Staphylococcus aureus Newman after 9 hrs by spect... | 25574764 |
| HT-29 | IC50 | = | 44700.0 | nM | 4.35 | Inhibitory concentration that reduced the viability of HT 29 cell population by ... | 9003520 |
| KB | IC50 | = | 47100.0 | nM | 4.33 | Inhibitory concentration that reduced the viability of KB cell population by 50%... | 9003520 |
| DNA topoisomerase 1 | IC50 | = | 62000.0 | nM | 4.21 | Inhibit supercoil relaxation property of topoisomerase I. | 9003520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19435662 | 10.1016/j.bmcl.2009.04.097 | Nucleic Acid | 14 |
| 19427785 | 10.1016/j.bmcl.2009.04.042 | Nucleic Acid | 4 |
| 1738139 | 10.1021/jm00081a003 | Nucleic Acid | 4 |
| 8510102 | 10.1021/jm00064a008 | Nucleic Acid | 4 |
| 22364744 | 10.1016/j.bmc.2012.01.043 | Staphylococcus aureus | 4 |
| 20144868 | 10.1016/j.bmcl.2010.01.033 | Nucleic Acid | 4 |
| 2540332 | 10.1021/jm00125a024 | HeLa | 4 |
| 2540332 | 10.1021/jm00125a024 | ADMET | 3 |
| 25574764 | 10.1021/jm501449u | Unchecked | 3 |
| 10966744 | 10.1021/jm990620e | No relevant target | 3 |
| 2540332 | 10.1021/jm00125a024 | Vero | 3 |
| 33034450 | 10.1021/acs.jnatprod.0c00871 | Calf thymus DNA | 3 |
| 2540332 | 10.1021/jm00125a024 | Nucleic Acid | 3 |
| 28650661 | 10.1021/acs.jmedchem.7b00108 | Unchecked | 2 |
| 20471276 | 10.1016/j.bmc.2010.04.028 | K562 | 2 |
| 2540332 | 10.1021/jm00125a024 | NON-PROTEIN TARGET | 2 |
| 22995621 | 10.1016/j.bmcl.2012.08.095 | NON-PROTEIN TARGET | 2 |
| 20471276 | 10.1016/j.bmc.2010.04.028 | DNA topoisomerase 2-alpha | 2 |
| 2540332 | 10.1021/jm00125a024 | Vaccinia virus | 1 |
| 2540332 | 10.1021/jm00125a024 | Sindbis virus | 1 |
Data from ChEMBL 36 via Core Engine