| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778517
Max Phase: Preclinical
Molecular Formula: C22H21FN4
Molecular Weight: 360.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12
Standard InChI: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3
Standard InChI Key: WOAOENGFAAUUGT-UHFFFAOYSA-N
Associated Targets(Human)
NSD3 Tchem Histone-lysine N-methyltransferase NSD3 (55 Activities)
HEK-293T (167025 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
U2OS (164939 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fibroblast (163371 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BRPF1 Tchem Peregrin (2217 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CSNK1D Tchem Casein kinase I delta (4546 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 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: Yes | 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: 360.44 | Molecular Weight (Monoisotopic): 360.1750 | AlogP: 4.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.73 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 4.13 | CX LogD: 2.26 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -0.69 |
References
| 1. Jahnke W,Erlanson DA,de Esch IJP,Johnson CN,Mortenson PN,Ochi Y,Urushima T. (2020) Fragment-to-Lead Medicinal Chemistry Publications in 2019., 63 (24): [PMID:33226222] [10.1021/acs.jmedchem.0c01608] |
| 2. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte), [10.6019/CHEMBL5058564] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. Li N, Yang H, Liu K, Zhou L, Huang Y, Cao D, Li Y, Sun Y, Yu A, Du Z, Yu F, Zhang Y, Wang B, Geng M, Li J, Xiong B, Xu S, Huang X, Liu T.. (2022) Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors., 65 (13.0): [PMID:35704853] [10.1021/acs.jmedchem.2c00709] |
Source
Source(2):