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3,5-bis(3-bromo-4-hydroxybenzylidene)-tetrahydropyran-4-one

ID: ALA407234

Chembl Id: CHEMBL407234

PubChem CID: 24827561

Max Phase: Preclinical

Molecular Formula: C19H14Br2O4

Molecular Weight: 466.12

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1/C(=C/c2ccc(O)c(Br)c2)COC/C1=C\c1ccc(O)c(Br)c1

Standard InChI: InChI=1S/C19H14Br2O4/c20-15-7-11(1-3-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-18(23)16(21)8-12/h1-8,22-23H,9-10H2/b13-5+,14-6+

Standard InChI Key: LCODDPXLJUAIEK-ACFHMISVSA-N

Parent:

ALA407234
(3E,5E)-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]oxan-4-one

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-937 (7138 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rmtA RmtA (95 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 466.12	Molecular Weight (Monoisotopic): 463.9259	AlogP: 4.69	#Rotatable Bonds: 2
Polar Surface Area: 66.76	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.32	CX Basic pKa: ┄	CX LogP: 5.15	CX LogD: 4.74
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.63	Np Likeness Score: 0.16

1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L.. (2008) epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors., 51 (7): [PMID:18348515] [10.1021/jm701595q]

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