| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1517539
Max Phase: Preclinical
Molecular Formula: C12H9N5O3
Molecular Weight: 271.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(Nc2ccccc2)c2nonc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H9N5O3/c13-8-6-9(14-7-4-2-1-3-5-7)10-11(16-20-15-10)12(8)17(18)19/h1-6,14H,13H2
Standard InChI Key: NCUGRABFFNHPIF-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
DNA polymerase beta 23632 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 |
|---|
ATPase family AAA domain-containing protein 5 122566 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA polymerase iota 116820 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Polyadenylate-binding protein 1 2615 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNA dC->dU-editing enzyme APOBEC-3F 14861 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 |
|---|
DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucagon-like peptide 1 receptor 111429 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Parathyroid hormone receptor 47172 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Muscleblind-like protein 1 34431 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BCoR-BCL6 22 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 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: 271.24 | Molecular Weight (Monoisotopic): 271.0705 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: -1.33 |
References
| 1. PubChem BioAssay data set, |
| 2. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y.. (2017) Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design., 25 (17): [PMID:28760529] [10.1016/j.bmc.2017.07.037] |
Source
Source(2):