Compound Detail
CHEMBL349724
KUMATAKENIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL349724 |
| Name | KUMATAKENIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJBUTJQYZDYRMJ-UHFFFAOYSA-N |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.89
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.09
EC50 1 meas. best 6.52
Ki 1 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.64 | 4.64 | 22950.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.44 | 4.44 | 36400.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.24 | 4.24 | 57500.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.04 | 4.04 | 90300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against SARS-CoV-2 infected in human Calu-3 cells assessed as... | 37257024 |
| HeLa | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 31784199 |
| MCF7 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 31784199 |
| Leishmania amazonensis | IC50 | = | 22950.0 | nM | 4.64 | Leishmanicidal activity against promastigote stage of Leishmania amazonensis MHO... | 25659770 |
| Unchecked | IC50 | = | 36400.0 | nM | 4.44 | Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase | 20064716 |
| B16 | IC50 | = | 57500.0 | nM | 4.24 | Cytotoxicity against mouse B16 cells assessed as cell viability after 48 hrs by ... | 25659770 |
| Unchecked | Ki | = | 90300.0 | nM | 4.04 | Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase by noncompetitiv... | 20064716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1847431 | 10.1021/jm00106a039 | Enterovirus C | 4 |
| 1847431 | 10.1021/jm00106a039 | Human rhinovirus sp. | 2 |
| 1847431 | 10.1021/jm00106a039 | ADMET | 2 |
| 18163582 | 10.1021/np0704349 | NON-PROTEIN TARGET | 2 |
| 20064716 | 10.1016/j.bmcl.2009.12.106 | Unchecked | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | L6 | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Trypanosoma brucei gambiense | 2 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Leishmania amazonensis | 1 |
| 37257024 | 10.1021/acs.jnatprod.3c00249 | SARS-CoV-2 | 1 |
| 32196343 | 10.1021/acs.jnatprod.9b00262 | Unchecked | 1 |
| 32196343 | 10.1021/acs.jnatprod.9b00262 | HepG2 | 1 |
| 32196343 | 10.1021/acs.jnatprod.9b00262 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 31784199 | 10.1016/j.bmc.2019.115180 | MCF7 | 1 |
| 31784199 | 10.1016/j.bmc.2019.115180 | HeLa | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | Plasmodium falciparum | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | NON-PROTEIN TARGET | 1 |
| 25659770 | 10.1016/j.ejmech.2015.01.012 | B16 | 1 |
| 1847431 | 10.1021/jm00106a039 | Vero | 1 |
Data from ChEMBL 36 via Core Engine