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Compound Detail

CHEMBL4060712

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Cc1cc(NCCCN2CCOCC2)n2nc(SCc3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060712
Phase Preclinical
Structure Type MOL
InChI Key KVPUSTJPKGPFHD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.86
ALogP
8
HBA
1
HBD
67.6
PSA (Ų)
0.46
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 C20H26N6OS
MW 398.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.42

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 4.82 4.82 15020.0 1
A549
CHEMBL392
 IC50 4.77 4.77 17030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 15020.0 nM 4.82 Cytotoxicity against human PC9 cells assessed as growth inhibition by MTT assay 27769034
A549 IC50 = 17030.0 nM 4.77 Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay 27769034

Literature References

PubMed DOI Target Context # Activities
27769034 10.1016/j.ejmech.2016.10.021 MGC-803 2
27769034 10.1016/j.ejmech.2016.10.021 ECa-109 cell line 2
27769034 10.1016/j.ejmech.2016.10.021 A549 2
27769034 10.1016/j.ejmech.2016.10.021 PC-9 2
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine