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Compound Detail

CHEMBL4094062

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COc1cc(Nc2cc(C)nc3nc(SCc4ccccc4)nn23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4094062
Phase Preclinical
Structure Type MOL
InChI Key MXFUBYYPVLNDIC-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
4.49
ALogP
9
HBA
1
HBD
82.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3S
MW 437.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.69

Literature References

PubMed DOI Target Context # Activities
27769034 10.1016/j.ejmech.2016.10.021 MGC-803 1
27769034 10.1016/j.ejmech.2016.10.021 ECa-109 cell line 1
27769034 10.1016/j.ejmech.2016.10.021 A549 1
27769034 10.1016/j.ejmech.2016.10.021 PC-9 1
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine