Compound Detail
CHEMBL4103981
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Basic Information
| ChEMBL ID | CHEMBL4103981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVJCXAMASPKXOU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.7
MW (Da)
7.48
ALogP
5
HBA
2
HBD
60.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Leishmania tropica CHEMBL612881 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 1220.0 | nM | 5.91 | Antileishmanial activity against Leishmania infantum MHOM/TN/80/IPT1 promastigot... | 30034591 |
| Leishmania tropica | IC50 | = | 1540.0 | nM | 5.81 | Antileishmanial activity against Leishmania tropica MHOM/IT/2012/ISS3130 promast... | 30034591 |
| THP-1 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against PMA-differentiated human THP1 cells after 72 hrs by MTT ass... | 30034591 |
| Botulinum neurotoxin type A | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate pr... | 29385334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29385334 | 10.1021/acs.jmedchem.7b01710 | Botulinum neurotoxin type A | 6 |
| 30034591 | 10.1021/acsmedchemlett.8b00053 | Unchecked | 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