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Compound Detail

CHEMBL3087501

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CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL3087501
Phase Preclinical
Structure Type MOL
InChI Key RHXRYVGFCIUCNP-DAQNBYSMSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
2.91
ALogP
9
HBA
5
HBD
154.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42N8O3
MW 538.70
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.68

Literature References

PubMed DOI Target Context # Activities
23879463 10.1021/jm4007752 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
23795283 10.1039/c3md00021d Histone-lysine N-methyltransferase SUV39H1 1
23795283 10.1039/c3md00021d Histone-arginine methyltransferase CARM1 1
23795283 10.1039/c3md00021d Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
23795283 10.1039/c3md00021d Protein arginine N-methyltransferase 1 1

Data from ChEMBL 36 via Core Engine