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

CHEMBL5593159

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
N=c1oc2cc(F)cc(F)c2cc1C(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593159
Phase Preclinical
Structure Type MOL
InChI Key OYMWETSFXGNNJP-UHFFFAOYSA-N
3
Targets
7
Activities
3
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
1.82
ALogP
3
HBA
2
HBD
63.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6F2N2OS
MW 240.23
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.05

Activity Summary

Kd 4 meas. best 9.27
IC50 2 meas. best 7.39
EC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein phosphatase 5
CHEMBL3425389
 Kd 9.27 6.4325 0.5 4
HCT-116
CHEMBL394
 IC50 7.39 7.39 40.8 1
SW-620
CHEMBL612262
 IC50 7.26 7.26 54.4 1
Serine/threonine-protein phosphatase 5
CHEMBL3425389
 EC50 4.28 4.28 52800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 111.02 ng.hr.mL-1 Rattus norvegicus
Cmax 136.33 hr.ng/ml Rattus norvegicus
T1/2 1.59 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein phosphatase 5 Kd = 0.54 nM 9.27 Binding affinity to human PP5 extracted from Escherichia coli BL21 using immobil... 39145509
HCT-116 IC50 = 40.79 nM 7.39 Enhancement of HSP90 inhibitor AT13387-induced antiproliferative activity agains... 39145509
SW-620 IC50 = 54.41 nM 7.26 Enhancement of HSP90 inhibitor AT13387-induced antiproliferative activity agains... 39145509
Serine/threonine-protein phosphatase 5 Kd = 811.0 nM 6.09 Binding affinity to His-tagged human PP5 phosphatase domain extracted from Esche... 39145509
Serine/threonine-protein phosphatase 5 Kd = 1140.0 nM 5.94 Binding affinity to full length His-tagged human PP5 extracted from Escherichia ... 39145509
Serine/threonine-protein phosphatase 5 Kd = 37200.0 nM 4.43 Binding affinity to PP5 K430A mutant (unknown origin) assessed as dissociation c... 39145509
Serine/threonine-protein phosphatase 5 EC50 = 52800.0 nM 4.28 Activation of His-tagged human PP5 extracted from Escherichia coli BL21 using pN... 39145509

Literature References

PubMed DOI Target Context # Activities
39145509 10.1021/acs.jmedchem.4c00722 Serine/threonine-protein phosphatase 5 21
39145509 10.1021/acs.jmedchem.4c00722 Unchecked 14
39145509 10.1021/acs.jmedchem.4c00722 HCT-116 8
39145509 10.1021/acs.jmedchem.4c00722 ADMET 5
39145509 10.1021/acs.jmedchem.4c00722 SW-620 3
39145509 10.1021/acs.jmedchem.4c00722 Dual specificity protein phosphatase 3 1
39145509 10.1021/acs.jmedchem.4c00722 Serine/threonine-protein phosphatase PP1-alpha catalytic subunit 1
39145509 10.1021/acs.jmedchem.4c00722 Serine/threonine-protein phosphatase PP1-beta catalytic subunit 1
39145509 10.1021/acs.jmedchem.4c00722 Tyrosine-protein phosphatase non-receptor type 2 1
39145509 10.1021/acs.jmedchem.4c00722 Low molecular weight phosphotyrosine protein phosphatase 1
39145509 10.1021/acs.jmedchem.4c00722 Tyrosine-protein phosphatase non-receptor type 11 1
39145509 10.1021/acs.jmedchem.4c00722 Hsp90 co-chaperone Cdc37 1

Data from ChEMBL 36 via Core Engine