| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4066708
Max Phase: Preclinical
Molecular Formula: C16H16N2O2S
Molecular Weight: 300.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
Standard InChI: InChI=1S/C16H16N2O2S/c1-18-13-6-7-21-15(13)9-14(18)16(19)17-12-5-3-4-11(8-12)10-20-2/h3-9H,10H2,1-2H3,(H,17,19)
Standard InChI Key: ZQZRVLFBPXQREF-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific histone demethylase 1B 147 Activities
LSD1/CoREST complex 418 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase A 11911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Monoamine oxidase B 8835 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lysine-specific histone demethylase 1 3916 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: 300.38 | Molecular Weight (Monoisotopic): 300.0932 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -2.05 |
References
| 1. Sartori L, Mercurio C, Amigoni F, Cappa A, Fagá G, Fattori R, Legnaghi E, Ciossani G, Mattevi A, Meroni G, Moretti L, Cecatiello V, Pasqualato S, Romussi A, Thaler F, Trifiró P, Villa M, Vultaggio S, Botrugno OA, Dessanti P, Minucci S, Zagarrí E, Carettoni D, Iuzzolino L, Varasi M, Vianello P.. (2017) Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration., 60 (5): [PMID:28186755] [10.1021/acs.jmedchem.6b01018] |
| 2. Vianello P, Sartori L, Amigoni F, Cappa A, Fagá G, Fattori R, Legnaghi E, Ciossani G, Mattevi A, Meroni G, Moretti L, Cecatiello V, Pasqualato S, Romussi A, Thaler F, Trifiró P, Villa M, Botrugno OA, Dessanti P, Minucci S, Vultaggio S, Zagarrí E, Varasi M, Mercurio C.. (2017) Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship., 60 (5): [PMID:28186757] [10.1021/acs.jmedchem.6b01019] |
| 3. Song Y, Zhang H, Yang X, Shi Y, Yu B.. (2022) Annual review of lysine-specific demethylase 1 (LSD1/KDM1A) inhibitors in 2021., 228 [PMID:34915312] [10.1016/j.ejmech.2021.114042] |
Source
Source(1):