Compound Detail
CHEMBL257166
JASPAMIDE Enter ChEMBL ID:
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C/C1=C\[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL257166 |
| Name | JASPAMIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQWYWHOHRVVHAP-DHKPLNAMSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
709.7
MW (Da)
5.70
ALogP
6
HBA
4
HBD
140.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.52
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CA46 CHEMBL612566 | IC50 | 8.0 | 7.76 | 10.0 | 2 |
| KB CHEMBL398 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 7.52 | 6.995 | 30.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.72 | 5.455 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CA46 | IC50 | = | 10.0 | nM | 8.0 | Growth inhibition of human CA46 cells assessed as induction of actin assembly af... | 20678932 |
| KB | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition of human KB cells after 72 hrs by CellTiter 96 assay | 22364566 |
| Toxoplasma gondii | EC50 | = | 30.0 | nM | 7.52 | Antiparasitic activity against Toxoplasma gondii infected in human HFF cells aft... | 31585276 |
| CA46 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human CA46 cells after 24 hrs | 12088429 |
| ADMET | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against rat kangaroo PtK2 cells after 48 hrs | 12088429 |
| Toxoplasma gondii | EC50 | = | 340.0 | nM | 6.47 | Antiparasitic activity against Toxoplasma gondii expressing beta-galactosidase i... | 24020843 |
| Unchecked | EC50 | = | 1900.0 | nM | 5.72 | Stimulation of rabbit muscle actin polymerization by centrifugation assay | 12088429 |
| Unchecked | EC50 | = | 6500.0 | nM | 5.19 | Displacement of FITC-phalloidin from rabbit muscle actin polymer after 1 hr by f... | 12088429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21241058 | 10.1021/np100721g | HCT-116 | 11 |
| 12088429 | 10.1021/np0106283 | Unchecked | 7 |
| 8450321 | 10.1021/np50091a008 | Candida albicans | 3 |
| 22364566 | 10.1021/np200714m | KB | 3 |
| 15332850 | 10.1021/np049955b | A10 | 2 |
| 24020843 | 10.1021/np400196w | Toxoplasma gondii | 2 |
| 26883470 | 10.1021/acs.jnatprod.5b00987 | ADMET | 2 |
| 20121114 | 10.1021/jm9013554 | MCF7 | 1 |
| 20678932 | 10.1016/j.bmcl.2010.07.023 | CA46 | 1 |
| 20121114 | 10.1021/jm9013554 | NON-PROTEIN TARGET | 1 |
| 20121114 | 10.1021/jm9013554 | OVCAR-3 | 1 |
| 20121114 | 10.1021/jm9013554 | M14 | 1 |
| 20121114 | 10.1021/jm9013554 | SF-539 | 1 |
| 20121114 | 10.1021/jm9013554 | HCT-15 | 1 |
| 20121114 | 10.1021/jm9013554 | HOP-62 | 1 |
| 11063617 | 10.1021/jm000168v | Oryctolagus cuniculus | 1 |
| 20121114 | 10.1021/jm9013554 | HeLa | 1 |
| 10075778 | 10.1021/np9803225 | NON-PROTEIN TARGET | 1 |
| 31585276 | 10.1016/j.ejmech.2019.111711 | Toxoplasma gondii | 1 |
| 12088429 | 10.1021/np0106283 | CA46 | 1 |
Data from ChEMBL 36 via Core Engine