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

CHEMBL1806699

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
O=C(c1ccccc1)N1CCCc2cc(S(=O)(=O)N3CC(c4ccccc4)NC3=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806699
Phase Preclinical
Structure Type MOL
InChI Key OTFGACOCJDOIJR-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.73
ALogP
4
HBA
1
HBD
86.8
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 C25H23N3O4S
MW 461.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.29

Activity Summary

IC50 6 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.91 5.91 1218.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.27 5.055 5340.0 2
A549
CHEMBL392
 IC50 5.09 5.09 8142.0 1
SK-OV-3
CHEMBL614925
 IC50 5.07 5.07 8558.0 1
COLO 205
CHEMBL614561
 IC50 4.71 4.71 19302.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1218.0 nM 5.91 Anticancer activity against human K562 cells by MTT assay 21570750
NON-PROTEIN TARGET IC50 = 5340.0 nM 5.27 Anticancer activity against mouse P388D1 cells by MTT assay 21570750
A549 IC50 = 8142.0 nM 5.09 Anticancer activity against human A549 cells by MTT assay 21570750
SK-OV-3 IC50 = 8558.0 nM 5.07 Anticancer activity against human SKOV3 cells by MTT assay 21570750
NON-PROTEIN TARGET IC50 = 14290.0 nM 4.84 Anticancer activity against human KATO III cells by MTT assay 21570750
COLO 205 IC50 = 19302.0 nM 4.71 Anticancer activity against human COLO205 cells by MTT assay 21570750

Literature References

PubMed DOI Target Context # Activities
21570750 10.1016/j.ejmech.2011.04.042 NON-PROTEIN TARGET 2
21570750 10.1016/j.ejmech.2011.04.042 A549 1
21570750 10.1016/j.ejmech.2011.04.042 COLO 205 1
21570750 10.1016/j.ejmech.2011.04.042 K562 1
21570750 10.1016/j.ejmech.2011.04.042 SK-OV-3 1

Data from ChEMBL 36 via Core Engine