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Compound Detail

CHEMBL2334193

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COc1cc(Cn2cc(CSC(=S)N3CCNCC3)nn2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334193
Phase Preclinical
Structure Type MOL
InChI Key ZBJRUTKFBCJLJI-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
1.78
ALogP
9
HBA
1
HBD
73.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N5O3S2
MW 423.56
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.31

Literature References

PubMed DOI Target Context # Activities
23353743 10.1016/j.ejmech.2012.12.046 NON-PROTEIN TARGET 1
23353743 10.1016/j.ejmech.2012.12.046 PC-3 1
23353743 10.1016/j.ejmech.2012.12.046 MCF7 1
23353743 10.1016/j.ejmech.2012.12.046 MGC-803 1
24131029 10.1021/jm401002r Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine