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

CHEMBL4061483

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
CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061483
Phase Preclinical
Structure Type MOL
InChI Key LCYAYKSMOVLVRL-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

412.6
MW (Da)
6.18
ALogP
5
HBA
1
HBD
62.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2OS3
MW 412.61
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.19

Activity Summary

IC50 13 meas. best 9.12
Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 Ki 10.0 10.0 0.1 2
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
CHEMBL1293255
 IC50 9.12 8.2833 0.8 9
Unchecked
CHEMBL612545
 IC50 8.59 8.575 2.6 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1383.33 ng.hr.mL-1 Mus musculus
Cmax 1500.0 nM Mus musculus
T1/2 1.383 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
15-hydroxyprostaglandin dehydrogenase [NAD(+)] Ki = 0.1 nM 10.0 Inhibition of 15-PGDH (unknown origin) using PGE2 as substrate preincubated for ... 28398755
15-hydroxyprostaglandin dehydrogenase [NAD(+)] Ki = 0.1 nM 10.0 Binding affinity to 15-PGDH (unknown origin) assessed as inhibition constant 36322935
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 0.76 nM 9.12 In Vitro Assay: In vivo assays for 15-PGDH expression or 15-PGDH activity, e.g.,... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 1.23 nM 8.91 In Vitro Assay: In vivo assays for 15-PGDH expression or 15-PGDH activity, e.g.,... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 1.23 nM 8.91 in vitro assay: This Example provides data on a group of structural analogues of... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 2.2 nM 8.66 Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Esc... 28398755
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 2.53 nM 8.6 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 2.53 nM 8.6 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -
Unchecked IC50 = 2.56 nM 8.59 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
Unchecked IC50 = 2.56 nM 8.59 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -
Unchecked IC50 = 2.74 nM 8.56 In Vitro Assay: Each compound for inhibiting enzymatic activity of recombinant 1... -
Unchecked IC50 = 2.74 nM 8.56 In Vitro Assay: Assays were done by measuring the transfer of tritium from 15(S)... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 56.6 nM 7.25 In Vitro Assay: In vivo assays for 15-PGDH expression or 15-PGDH activity, e.g.,... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 56.6 nM 7.25 in vitro assay: This Example provides data on a group of structural analogues of... -
15-hydroxyprostaglandin dehydrogenase [NAD(+)] IC50 = 56.6 nM 7.25 in vitro assay: This Example provides data on a group of structural analogues of... -

Literature References

PubMed DOI Target Context # Activities
28398755 10.1021/acs.jmedchem.7b00271 15-hydroxyprostaglandin dehydrogenase [NAD(+)] 4
28398755 10.1021/acs.jmedchem.7b00271 Plasma 2
28398755 10.1021/acs.jmedchem.7b00271 Mus musculus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28398755 10.1021/acs.jmedchem.7b00271 No relevant target 1
28398755 10.1021/acs.jmedchem.7b00271 Liver 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36322935 10.1021/acs.jmedchem.2c01299 Mus musculus 1
36322935 10.1021/acs.jmedchem.2c01299 15-hydroxyprostaglandin dehydrogenase [NAD(+)] 1

Data from ChEMBL 36 via Core Engine