Compound Detail
CHEMBL4098670
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(CCCCCCCCNc1ccnc2ccccc12)Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL4098670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZDIPZGBRWSZOU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
9.39
ALogP
5
HBA
1
HBD
52.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.15 | 7.035 | 71.5 | 2 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Leishmania tropica CHEMBL612881 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.42 | 5.42 | 3850.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 71.52 | nM | 7.15 | Antimalarial activity against Plasmodium falciparum Dd2 assessed as reduction in... | 37163950 |
| Plasmodium falciparum | IC50 | = | 119.58 | nM | 6.92 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... | 37163950 |
| Leishmania infantum | IC50 | = | 800.0 | nM | 6.1 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 30034591 |
| Leishmania tropica | IC50 | = | 1060.0 | nM | 5.97 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 30034591 |
| THP-1 | IC50 | = | 3850.0 | nM | 5.42 | Cytotoxicity against PMA-differentiated human THP1 cells after 72 hrs by MTT ass... | 30034591 |
| Botulinum neurotoxin type A | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Clostridium botulinum BoNT/A holotoxin-mediated SNAP-25 cleavage i... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 7 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Mus musculus | 3 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Unchecked | 2 |
| 37163950 | 10.1016/j.ejmech.2023.115458 | Plasmodium falciparum | 2 |
| 29385334 | 10.1021/acs.jmedchem.7b01710 | No relevant target | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania infantum | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Leishmania tropica | 1 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine