| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129980
Max Phase: Preclinical
Molecular Formula: C27H36INO5
Molecular Weight: 454.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(OC)c(OCCC[N+](C)(C)C)c(OC)c1.[I-]
Standard InChI: InChI=1S/C27H36NO5.HI/c1-7-8-13-22-25(20-12-9-10-14-21(20)33-22)26(29)19-17-23(30-5)27(24(18-19)31-6)32-16-11-15-28(2,3)4;/h9-10,12,14,17-18H,7-8,11,13,15-16H2,1-6H3;1H/q+1;/p-1
Standard InChI Key: XEHCTOBMPNYETK-UHFFFAOYSA-M
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM7A Tchem Lysine-specific demethylase 7 (35 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PHF2 Tbio Lysine-specific demethylase PHF2 (16 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: 454.59 | Molecular Weight (Monoisotopic): 454.2588 | AlogP: 5.50 | #Rotatable Bonds: 12 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: 0.34 |
References
| 1. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A.. (2018) Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases., 26 (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030] |
Source
Source(1):