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

CHEMBL133930

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=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133930
Phase Preclinical
Structure Type MOL
InChI Key GEPAYBXVXXBSKP-SEPHDYHBSA-L
Parent Compound CHEMBL1162148
Active Moiety CHEMBL1162148
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
3.82
ALogP
8
HBA
2
HBD
133.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8N2Na2O6S4
MW 498.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.27

Activity Summary

IC50 7 meas. best 6.12
Kd 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA repair protein RAD51 homolog 1
CHEMBL2034807
 IC50 6.12 6.0733 750.0 3
P2X purinoceptor 3
CHEMBL2998
 IC50 6.0 5.48 1000.0 2
Lymphotoxin-alpha
CHEMBL2059
 Kd 5.0 5.0 10000.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.7 4.7 20000.0 1
P2X purinoceptor 7
CHEMBL2496
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA repair protein RAD51 homolog 1 IC50 = 750.0 nM 6.12 Inhibition of RAD51 (unknown origin) assessed as reduction in novel 58/33-dsDNA ... 36990245
DNA repair protein RAD51 homolog 1 IC50 = 900.0 nM 6.05 Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate asses... 36990245
DNA repair protein RAD51 homolog 1 IC50 = 900.0 nM 6.05 Inhibition of wild type human RAD51 expressed in Escherichia coli BL21-DE3 using... 36990245
P2X purinoceptor 3 IC50 = 1000.0 nM 6.0 The compound was evaluated for inhibition of P2X purinoceptor in PC12 bladder ce... 12213051
Lymphotoxin-alpha Kd = 10000.0 nM 5.0 Dissociative constant against P2Y purinoceptor (P2Y) was reported; range 10-214 12213051
P2X purinoceptor 3 IC50 = 11000.0 nM 4.96 The compound was evaluated for antagonist activity against P2X purinoceptor; ran... 12213051
Human immunodeficiency virus 1 IC50 = 20000.0 nM 4.7 Antiviral activity against HIV-1 RF infected in human JM1 cells 32652408
P2X purinoceptor 7 IC50 = 35000.0 nM 4.46 The compound was evaluated for antagonist activity against P2X purinoceptor 7 (P... 12213051

Literature References

PubMed DOI Target Context # Activities
36990245 10.1016/j.bmcl.2023.129261 DNA repair protein RAD51 homolog 1 4
12213051 10.1021/jm020046y P2X purinoceptor 3 3
36990245 10.1016/j.bmcl.2023.129261 DU-145 3
12213051 10.1021/jm020046y P2X purinoceptor 7 1
12213051 10.1021/jm020046y Lymphotoxin-alpha 1
27641467 10.1016/j.bmcl.2016.09.019 Translin-associated protein X 1
32652408 10.1016/j.ejmech.2020.112541 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine