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Compound Detail

CHEMBL341324

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CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL341324
Phase Preclinical
Structure Type MOL
InChI Key PNFMZAHWOASGJC-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
3.32
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20ClN3O3S2
MW 401.94
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.66

Activity Summary

IC50 11 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 7.55 6.9014 28.4 7
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 7.28 7.28 52.0 1
17-beta-hydroxysteroid dehydrogenase type 2
CHEMBL2789
 IC50 6.55 6.55 284.0 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 6.55 6.55 284.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 28.4 nM 7.55 Inhibition of human 11beta HSD1 expressed in HEK293 cells assessed as assessed a... 21873057
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 In vitro inhibitory activity against human 11 beta hydroxysteroid dehydrogenase ... 12190302
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 52.0 nM 7.28 Inhibition of human 11beta-HSD1 18652443
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 Inhibition of human 11betaHSD1 by scintillation proximity assay 24900382
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 52.0 nM 7.28 Inhibition of human 11beta-HSD1 24294985
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 284.0 nM 6.55 In vitro inhibitory activity against mouse 11 beta hydroxysteroid dehydrogenase ... 12190302
17-beta-hydroxysteroid dehydrogenase type 2 IC50 = 284.0 nM 6.55 Inhibition of mouse 11beta-HSD1 18652443
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 284.0 nM 6.55 Inhibition of mouse 11beta-HSD1 24294985
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1500.0 nM 5.82 Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1 15911270
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 1500.0 nM 5.82 Inhibition of human 11beta-HSD1 expressed in CHO cells 17490884

Literature References

PubMed DOI Target Context # Activities
12190302 10.1021/jm025530f 11-beta-hydroxysteroid dehydrogenase 1 3
18652443 10.1021/jm800369f 17-beta-hydroxysteroid dehydrogenase type 1 2
24294985 10.1021/jm4014746 11-beta-hydroxysteroid dehydrogenase 1 2
- 10.6019/CHEMBL3301361 No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase 1 1
15911270 10.1016/j.bmcl.2005.03.093 11-beta-hydroxysteroid dehydrogenase type 2 1
17490884 10.1016/j.bmc.2007.04.035 11-beta-hydroxysteroid dehydrogenase 1 1
17490884 10.1016/j.bmc.2007.04.035 11-beta-hydroxysteroid dehydrogenase type 2 1
18652443 10.1021/jm800369f 17-beta-hydroxysteroid dehydrogenase type 2 1
20149650 10.1016/j.bmcl.2010.01.082 11-beta-hydroxysteroid dehydrogenase 1 1
21873057 10.1016/j.bmcl.2011.08.019 11-beta-hydroxysteroid dehydrogenase 1 1
24900382 10.1021/ml300144n 11-beta-hydroxysteroid dehydrogenase 1 1
23747808 10.1016/j.ejmech.2013.05.010 11-beta-hydroxysteroid dehydrogenase 1 1
24294985 10.1021/jm4014746 11-beta-hydroxysteroid dehydrogenase type 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine