Compound Detail
CHEMBL3581920
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CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OCCCCNC(=N)N)[C@@H](C)N=C(N1)N23
Basic Information
| ChEMBL ID | CHEMBL3581920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADTVXWWEQNJMHD-AANPDWTMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.7
MW (Da)
3.50
ALogP
6
HBA
4
HBD
115.8
PSA (Ų)
0.14
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 2000.0 | nM | 5.7 | Antileishmanial activity against promastigote stage of Leishmania infantum MHOM/... | 25924111 |
| Trypanosoma cruzi | IC50 | = | 64000.0 | nM | 4.19 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma cruzi Y as... | 25924111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25924111 | 10.1021/acs.jnatprod.5b00070 | Leishmania infantum | 2 |
| 25924111 | 10.1021/acs.jnatprod.5b00070 | LLC-MK2 | 1 |
| 25924111 | 10.1021/acs.jnatprod.5b00070 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine