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

CHEMBL595583

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
CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595583
Phase Preclinical
Structure Type MOL
InChI Key BYWWNRBKPCPJMG-UHFFFAOYSA-N
9
Targets
29
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
5.80
ALogP
5
HBA
1
HBD
72.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31N3O2S2
MW 409.62
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 19 meas. best 5.2
Kd 6 meas. best 5.88
Ki 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GRB2-associated-binding protein 1
CHEMBL4523286
 Kd 5.88 5.88 1330.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.62 5.62 2400.0 3
RAC-alpha serine/threonine-protein kinase
CHEMBL5859
 Ki 5.62 5.62 2400.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 5.2 5.1333 6300.0 3
PANC-1
CHEMBL614139
 IC50 5.2 5.2 6300.0 1
Serine/threonine-protein kinase AKT
CHEMBL2111353
 IC50 5.0 5.0 10000.0 6
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 5.0 5.0 10000.0 6
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Kd 4.87 4.582 13490.0 5
Bile salt export pump
CHEMBL6020
 IC50 4.68 4.68 21040.0 1
BXPC-3
CHEMBL614530
 IC50 4.24 4.24 57000.0 1
T47D
CHEMBL614361
 IC50 4.17 4.17 68200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GRB2-associated-binding protein 1 Kd = 1330.0 nM 5.88 Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia co... -
RAC-alpha serine/threonine-protein kinase Ki = 2400.0 nM 5.62 Binding affinity to AKT1 (unknown origin) by surface plasmon resonance assay -
RAC-alpha serine/threonine-protein kinase Ki = 2400.0 nM 5.62 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase Ki = 2400.0 nM 5.62 SPR Competitive Binding Assay: SPR interaction analyses were performed with a Bi... -
RAC-alpha serine/threonine-protein kinase Ki = 2400.0 nM 5.62 Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT... 21353784
RAC-alpha serine/threonine-protein kinase IC50 = 6300.0 nM 5.2 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
RAC-alpha serine/threonine-protein kinase IC50 = 6300.0 nM 5.2 Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting 19734051
PANC-1 IC50 = 6300.0 nM 5.2 Anticancer activity against human PANC-1 cells assessed as cell growth inhibitio... 36462440
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in bortezomib Resistant human RPMI-8226 cells assessed as re... 26254279
RAC-alpha serine/threonine-protein kinase IC50 = 10000.0 nM 5.0 Cellular Assay: Inhibition of AKT was measured by Western blots using specific a... -
Serine/threonine-protein kinase AKT IC50 = 10000.0 nM 5.0 Inhibition of AKT in human RPMI-8226 cells assessed as reduction of cell growth ... 26254279
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in human RPMI-8226 cells assessed as reduction of cell growt... 26254279
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in human U-266 cells assessed as reduction of cell growth in... 26254279
Serine/threonine-protein kinase AKT IC50 = 10000.0 nM 5.0 Inhibition of AKT in human U-266 cells assessed as reduction of cell growth incu... 26254279
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in human bortezomib-resistant ANBL6 cells assessed as reduct... 26254279
Serine/threonine-protein kinase AKT IC50 = 10000.0 nM 5.0 Inhibition of AKT in human bortezomib-resistant ANBL6 cells assessed as reductio... 26254279
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in human ANBL-6 cells assessed as reduction of cell growth i... 26254279
Serine/threonine-protein kinase AKT IC50 = 10000.0 nM 5.0 Inhibition of AKT in human ANBL-6 cells assessed as reduction of cell growth inc... 26254279
3-phosphoinositide-dependent protein kinase 1 IC50 = 10000.0 nM 5.0 Inhibition of PDPK1 in Melphalan Resistant human RPMI-8226 cells assessed as red... 26254279
Serine/threonine-protein kinase AKT IC50 = 10000.0 nM 5.0 Inhibition of AKT in Melphalan Resistant human RPMI-8226 cells assessed as reduc... 26254279

Literature References

PubMed DOI Target Context # Activities
26254279 10.18632/oncotarget.4214 Serine/threonine-protein kinase AKT 9
26254279 10.18632/oncotarget.4214 3-phosphoinositide-dependent protein kinase 1 9
19734051 10.1016/j.bmc.2009.08.022 RAC-alpha serine/threonine-protein kinase 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21353784 10.1016/j.bmc.2011.01.049 RAC-alpha serine/threonine-protein kinase 1
21353784 10.1016/j.bmc.2011.01.049 BXPC-3 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36462440 10.1016/j.ejmech.2022.114971 PANC-1 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine