| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4520134
Max Phase: Preclinical
Molecular Formula: C29H39N7O
Molecular Weight: 501.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
Standard InChI: InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1
Standard InChI Key: AVKAVKZKOFSSMY-DEOSSOPVSA-N
Associated Targets(Human)
SMYD2 Tchem N-lysine methyltransferase SMYD2 (395 Activities)
MCF7 (126967 Activities)
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U2OS (164939 Activities)
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KMT5B Tchem Histone-lysine N-methyltransferase SUV420H1 (49 Activities)
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KMT5C Tchem Histone-lysine N-methyltransferase SUV420H2 (49 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 501.68 | Molecular Weight (Monoisotopic): 501.3216 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.21 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 3.26 | CX LogD: 0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.53 | Np Likeness Score: -0.46 |
References
| 1. Taylor AP, Swewczyk M, Kennedy S, Trush VV, Wu H, Zeng H, Dong A, Ferreira de Freitas R, Tatlock J, Kumpf RA, Wythes M, Casimiro-Garcia A, Denny RA, Parikh MD, Li F, Barsyte-Lovejoy D, Schapira M, Vedadi M, Brown PJ, Arrowsmith CH, Owen DR.. (2019) Selective, Small-Molecule Co-Factor Binding Site Inhibition of a Su(var)3-9, Enhancer of Zeste, Trithorax Domain Containing Lysine Methyltransferase., 62 (17): [PMID:31415173] [10.1021/acs.jmedchem.9b00112] |
Source
Source(1):