Compound Detail
CHEMBL307456
SCEPTRIN Enter ChEMBL ID:
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Nc1nc([C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2c[nH]c(N)n2)c[nH]1
Basic Information
| ChEMBL ID | CHEMBL307456 |
| Name | SCEPTRIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPZNLFZLPZWWAD-GWIYSAMLSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
620.3
MW (Da)
2.45
ALogP
6
HBA
8
HBD
199.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.8
IC50 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 4.8 | 4.8 | 15700.0 | 1 |
| VIP peptides CHEMBL5737 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 4.08 | 4.08 | 83000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 270.0 | nM | 6.57 | Displacement of [125I]-somatostatin from somatostatin (unknown origin) incubated... | 36496202 |
| Trypanosoma brucei rhodesiense | EC50 | = | 15700.0 | nM | 4.8 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 30234295 |
| VIP peptides | IC50 | = | 19800.0 | nM | 4.7 | Displacement of [125I]-VIP from Vasoactive intestinal peptide (unknown origin) i... | 36496202 |
| Leishmania donovani | EC50 | = | 83000.0 | nM | 4.08 | Antileishmanial activity against amastigote form of Leishmania donovani assessed... | 30234295 |
| Trypanosoma cruzi | EC50 | = | 96000.0 | nM | 4.02 | Antitrypanosomal activity against intracellular Trypanosoma cruzi amastigote ass... | 30234295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00415-0 | ADMET | 4 |
| 19916528 | 10.1021/np900287e | Neuropeptide Y receptor type 1 | 2 |
| 19916528 | 10.1021/np900287e | Endothelin-1 receptor | 2 |
| - | 10.1016/S0960-894X(97)00415-0 | Unchecked | 1 |
| 17190452 | 10.1021/np060006n | Mycobacterium tuberculosis | 1 |
| 17190452 | 10.1021/np060006n | Cryptococcus neoformans | 1 |
| 17190452 | 10.1021/np060006n | Leishmania donovani | 1 |
| 17190452 | 10.1021/np060006n | Human immunodeficiency virus 1 | 1 |
| 20166736 | 10.1021/np900539j | KB | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | Unchecked | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | VIP peptides | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Trypanosoma brucei rhodesiense | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Leishmania donovani | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | Trypanosoma cruzi | 1 |
| 30234295 | 10.1021/acs.jnatprod.8b00159 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine