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

CHEMBL234981

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
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2cc(OC)c(OC)c(OC)c2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234981
Phase Preclinical
Structure Type MOL
InChI Key JSIMJZDWYKAZQS-CTLOQAHHSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

522.8
MW (Da)
7.01
ALogP
6
HBA
2
HBD
68.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H50N2O4S
MW 522.80
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.07

Activity Summary

IC50 7 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 5.9675 700.0 4
A-375
CHEMBL613859
 IC50 5.85 5.85 1400.0 1
ADMET
CHEMBL612558
 IC50 5.62 5.62 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antiproliferative activity against human WM164 cells after 48 hrs by SRB assay 17561392
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antiproliferative activity against human WM164 cells after 48 hrs by SRB assay 20056548
A-375 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human A375 cells after 48 hrs by SRB assay 20056548
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against mouse B16-F1 cells after 48 hrs by SRB assay 20056548
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Antiproliferative activity against human SK-MEL-188 cells after 48 hrs by SRB as... 17561392
ADMET IC50 = 2400.0 nM 5.62 Antiproliferative activity against human fibroblasts after 48 hrs by SRB assay 17561392
ADMET IC50 = 2400.0 nM 5.62 Cytotoxicity against human fibroblasts after 48 hrs by SRB assay 20056548

Literature References

PubMed DOI Target Context # Activities
20056548 10.1016/j.bmc.2009.12.020 A-375 5
17561392 10.1016/j.bmcl.2007.05.059 NON-PROTEIN TARGET 2
20056548 10.1016/j.bmc.2009.12.020 NON-PROTEIN TARGET 2
20056548 10.1016/j.bmc.2009.12.020 ADMET 2
20056548 10.1016/j.bmc.2009.12.020 Lysophosphatidic acid receptor 1 2
20056548 10.1016/j.bmc.2009.12.020 Lysophosphatidic acid receptor 3 2
20056548 10.1016/j.bmc.2009.12.020 Lysophosphatidic acid receptor 5 2
17561392 10.1016/j.bmcl.2007.05.059 ADMET 1
20056548 10.1016/j.bmc.2009.12.020 LNCaP 1

Data from ChEMBL 36 via Core Engine