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Compound Detail

CHEMBL4064818

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Cc1cc(N2CCNCC2)n2nc(SCc3ccccc3)nc2n1

Basic Information

ChEMBL ID CHEMBL4064818
Phase Preclinical
Structure Type MOL
InChI Key QRXVRSQEGODRCB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
2.13
ALogP
7
HBA
1
HBD
58.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6S
MW 340.46
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.08

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