| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1464490
Max Phase: Preclinical
Molecular Formula: C25H21N3O5S
Molecular Weight: 475.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O
Standard InChI: InChI=1S/C25H21N3O5S/c1-2-33-21-14-8-7-13-20(21)28-23(30)16-9-3-5-11-18(16)27-25(28)34-15-22(29)26-19-12-6-4-10-17(19)24(31)32/h3-14H,2,15H2,1H3,(H,26,29)(H,31,32)
Standard InChI Key: MYFSXFXHHCNNSH-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
microRNA 21 64692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ras-related protein Rab-9A 22488 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Niemann-Pick C1 protein 18985 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear factor erythroid 2-related factor 2 95332 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cellular tumor antigen p53 48468 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HEK293 82097 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor coactivator 3 240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nuclear receptor coactivator 1 241 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Geminin 128009 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PLK1 28605 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Heat shock factor protein 1 5445 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nonstructural protein 1 33327 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 |
|---|
Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha trans-inducing protein (VP16) 945 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: 475.53 | Molecular Weight (Monoisotopic): 475.1202 | AlogP: 4.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.52 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 1.78 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):