Compound Detail
CHEMBL313747
JORO SPIDER TOXIN 3 Enter ChEMBL ID:
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NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL313747 |
| Name | JORO SPIDER TOXIN 3 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJLRBGDPTALRDM-QFIPXVFZSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
-0.90
ALogP
9
HBA
9
HBD
220.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Ki 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 CHEMBL2919 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Glutamate receptor 3 CHEMBL3595 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Glutamate receptor 1 CHEMBL2009 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Glutamate receptor 1 CHEMBL3753 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| MDA-MB-231 CHEMBL400 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2A CHEMBL310 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, kainate 1 | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membra... | 23092360 |
| Glutamate receptor 3 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant GluA3 receptor flop isoform expressed in Xenopus oocyt... | 20096591 |
| Glutamate receptor 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of recombinant GluA1 receptor flop isoform expressed in Xenopus oocyt... | 20096591 |
| Glutamate receptor 1 | IC50 | = | 65.0 | nM | 7.19 | Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membra... | 23092360 |
| MDA-MB-231 | Ki | = | 190.0 | nM | 6.72 | Inhibition of [3H]spermidine transport into MDA-MB-231 (human breast cancer) cel... | 11606128 |
| Glutamate receptor ionotropic, NMDA 2A | IC50 | = | 1710.0 | nM | 5.77 | Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes... | 23092360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| 20096591 | 10.1016/j.bmc.2009.12.072 | Glutamate receptor 1 | 2 |
| 20096591 | 10.1016/j.bmc.2009.12.072 | Glutamate receptor 3 | 2 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 2 |
| 23092360 | 10.1021/jm301255m | Glutamate receptor ionotropic, NMDA 2A | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5303304 | U2OS | 1 |
| 11551773 | 10.1016/s0960-894x(01)00530-3 | Glutamate receptor 3 | 1 |
| 23092360 | 10.1021/jm301255m | Glutamate receptor 1 | 1 |
| 23092360 | 10.1021/jm301255m | Glutamate receptor ionotropic, kainate 1 | 1 |
| 20096591 | 10.1016/j.bmc.2009.12.072 | Glutamate receptor AMPA 2/3 | 1 |
| 20096591 | 10.1016/j.bmc.2009.12.072 | Glutamate receptor AMPA 1/2 | 1 |
| 20096591 | 10.1016/j.bmc.2009.12.072 | Unchecked | 1 |
| 11606128 | 10.1021/jm0101040 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine