| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797205
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O
Molecular Weight: 325.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C18H16ClN3O/c19-15-7-5-13(6-8-15)16-9-10-22(16)17(18(21)23)14-3-1-12(11-20)2-4-14/h1-8,16-17H,9-10H2,(H2,21,23)
Standard InChI Key: HJVJIZUPAQKKKD-UHFFFAOYSA-N
Associated Targets(Human)
NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
BRPF1 Tchem Peregrin (2217 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MSH6 Tbio DNA mismatch repair protein Msh6 (1 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ZMYND11 Tbio Zinc finger MYND domain-containing protein 11 (1 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ZCWPW1 Tbio Zinc finger CW-type PWWP domain protein 1 (1 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: Unknown | 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: 325.80 | Molecular Weight (Monoisotopic): 325.0982 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.31 | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.20 |
References
| 1. Ferreira de Freitas R,Liu Y,Szewczyk MM,Mehta N,Li F,McLeod D,Zepeda-Velázquez C,Dilworth D,Hanley RP,Gibson E,Brown PJ,Al-Awar R,James LI,Arrowsmith CH,Barsyte-Lovejoy D,Min J,Vedadi M,Schapira M,Allali-Hassani A. (2021) Discovery of Small-Molecule Antagonists of the PWWP Domain of NSD2., 64 (3.0): [PMID:33522809] [10.1021/acs.jmedchem.0c01768] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
Source
Source(2):