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

CHEMBL3623794

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
COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCC[C@@H]1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623794
Phase Preclinical
Structure Type MOL
InChI Key KFVCNVRVOFDSOL-OAHLLOKOSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.90
ALogP
5
HBA
1
HBD
67.9
PSA (Ų)
0.64
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 C23H26N2O4S
MW 426.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 7 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.46 8.46 3.5 1
CAKI-1
CHEMBL614067
 IC50 8.36 8.36 4.4 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.35 8.25 4.4 2
MDA-MB-231
CHEMBL400
 IC50 8.34 8.34 4.6 1
A549
CHEMBL392
 IC50 8.11 8.11 7.8 1
PC-3
CHEMBL390
 IC50 8.08 8.08 8.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 3.49 nM 8.46 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 26393416
CAKI-1 IC50 = 4.42 nM 8.36 Cytotoxicity against human Caki1 cells assessed as growth inhibition after 72 hr... 26393416
NON-PROTEIN TARGET IC50 = 4.44 nM 8.35 Cytotoxicity against human SKHEP1 cells assessed as growth inhibition after 72 h... 26393416
MDA-MB-231 IC50 = 4.59 nM 8.34 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 26393416
NON-PROTEIN TARGET IC50 = 7.09 nM 8.15 Cytotoxicity against human SNU638 cells assessed as growth inhibition after 72 h... 26393416
A549 IC50 = 7.76 nM 8.11 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 26393416
PC-3 IC50 = 8.31 nM 8.08 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 26393416

Literature References

PubMed DOI Target Context # Activities
26393416 10.1021/acs.jmedchem.5b00764 NON-PROTEIN TARGET 2
26393416 10.1021/acs.jmedchem.5b00764 PC-3 1
26393416 10.1021/acs.jmedchem.5b00764 CAKI-1 1
26393416 10.1021/acs.jmedchem.5b00764 MDA-MB-231 1
26393416 10.1021/acs.jmedchem.5b00764 HCT-116 1
26393416 10.1021/acs.jmedchem.5b00764 A549 1

Data from ChEMBL 36 via Core Engine