| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2325183
Max Phase: Preclinical
Molecular Formula: C15H12N4O2S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1
Standard InChI: InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)
Standard InChI Key: PKHSKYFMULMNOC-UHFFFAOYSA-N
Associated Targets(Human)
DNMT1 Tclin DNA (cytosine-5)-methyltransferase 1 (978 Activities)
DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SMYD3 Tchem Histone-lysine N-methyltransferase SMYD3 (260 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KMT5A Tchem N-lysine methyltransferase SETD8 (202 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EZH2 Tclin EZH2/SUZ12/EED complex (20 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SUV39H2 Tchem Histone-lysine N-methyltransferase SUV39H2 (524 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EHMT2 Tchem 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 |
|---|
PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 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: 312.35 | Molecular Weight (Monoisotopic): 312.0681 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -1.96 |
References
| 1. Liu F, Li F, Ma A, Dobrovetsky E, Dong A, Gao C, Korboukh I, Liu J, Smil D, Brown PJ, Frye SV, Arrowsmith CH, Schapira M, Vedadi M, Jin J.. (2013) Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors., 56 (5): [PMID:23445220] [10.1021/jm3018332] |
Source
Source(1):