Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4069335

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(NCCCO)n2nc(SCc3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069335
Phase Preclinical
Structure Type MOL
InChI Key ZBSHWMXQVFRVFV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
2.52
ALogP
7
HBA
2
HBD
75.3
PSA (Ų)
0.51
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 C16H19N5OS
MW 329.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.09

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.05 5.05 8850.0 1
PC-9
CHEMBL614102
 IC50 4.97 4.97 10730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8850.0 nM 5.05 Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay 27769034
PC-9 IC50 = 10730.0 nM 4.97 Cytotoxicity against human PC9 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