| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3496260
Max Phase: Preclinical
Molecular Formula: C17H17N5O2S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2cnccn2)CC1
Standard InChI: InChI=1S/C17H17N5O2S/c23-16(10-13-12-25-17(20-13)14-2-1-9-24-14)22-7-5-21(6-8-22)15-11-18-3-4-19-15/h1-4,9,11-12H,5-8,10H2
Standard InChI Key: DJPLLBFGEWKOEM-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Sialic acid-binding Ig-like lectin 9 9261 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Arginase-2, mitochondrial 9289 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AMP-activated protein kinase, AMPK 12273 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 70331 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium berghei 192651 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coenzyme A biosynthesis bifunctional protein CoaBC 68296 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ubiquitin-activating enzyme e1, putative 9165 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tryptophan--tRNA ligase 65646 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma brucei 78846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Shiga toxin 2 8579 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Wolbachia pipientis 48835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine--tRNA ligase 69390 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Chromo domain-containing protein 1 9137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Proteasome subunit beta 9119 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein translocase subunit SecA 8905 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-tRNA synthetase, putative 17754 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Polyketide synthase Pks13 67344 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histidine--tRNA ligase 68896 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ClpP1P2 69291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspartate--tRNA(Asp/Asn) ligase 8874 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Leishmania donovani 89745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histidine--tRNA ligase 69951 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 355.42 | Molecular Weight (Monoisotopic): 355.1103 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.95 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -2.67 |
References
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
Source
Source(2):