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Compound Detail

CHEMBL256777

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C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256777
Phase Preclinical
Structure Type MOL
InChI Key VFTQRHWULYJKCI-UHFFFAOYSA-N

Known Names

MERCK-544
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
1
Known Names

Molecular Properties

271.4
MW (Da)
3.47
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25N3
MW 271.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.72

Activity Summary

IC50 12 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
17-beta-hydroxysteroid dehydrogenase type 1
CHEMBL3181
 IC50 8.12 8.12 7.5 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 IC50 8.12 8.1117 7.5 6
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 IC50 7.46 7.1 35.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
17-beta-hydroxysteroid dehydrogenase type 1 IC50 = 7.5 nM 8.12 Inhibition of 11beta-HSD1 expressed in CHO-K1 cells assessed as conversion of [3... 18652443
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 7.5 nM 8.12 Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 7.5 nM 8.12 Inhibition of human 11beta-HSD1 23747808
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 7.8 nM 8.11 Inhibition of human 11-beta-HSD1 by SPA assay 18440812
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 7.8 nM 8.11 Inhibition of human 11beta HSD1 by SPA assay 18440811
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 7.7 nM 8.11 Inhibition of human 11beta-HSD1 35537608
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 8.0 nM 8.1 Inhibition of human 11beta-HSD1 24294985
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 35.0 nM 7.46 Inhibition of mouse 11beta-HSD1 35537608
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 98.0 nM 7.01 Inhibition of mouse 11-beta-HSD1 by SPA assay 18440812
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 98.0 nM 7.01 Inhibition of mouse 11beta HSD1 by SPA assay 18440811
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 97.0 nM 7.01 Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-in... 20149650
11-beta-hydroxysteroid dehydrogenase 1 IC50 = 97.0 nM 7.01 Inhibition of mouse 11beta-HSD1 23747808

Literature References

PubMed DOI Target Context # Activities
24294985 10.1021/jm4014746 Mus musculus 8
18440812 10.1016/j.bmcl.2008.04.014 11-beta-hydroxysteroid dehydrogenase type 2 2
35537608 10.1016/j.bmcl.2022.128782 11-beta-hydroxysteroid dehydrogenase 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24294985 10.1021/jm4014746 11-beta-hydroxysteroid dehydrogenase type 2 2
23747808 10.1016/j.ejmech.2013.05.010 11-beta-hydroxysteroid dehydrogenase 1 2
20149650 10.1016/j.bmcl.2010.01.082 11-beta-hydroxysteroid dehydrogenase 1 2
18440811 10.1016/j.bmcl.2008.04.013 Mus musculus 2
18440811 10.1016/j.bmcl.2008.04.013 11-beta-hydroxysteroid dehydrogenase type 2 2
18440811 10.1016/j.bmcl.2008.04.013 11-beta-hydroxysteroid dehydrogenase 1 2
18440812 10.1016/j.bmcl.2008.04.014 Mus musculus 2
18440812 10.1016/j.bmcl.2008.04.014 11-beta-hydroxysteroid dehydrogenase 1 2
18652443 10.1021/jm800369f 17-beta-hydroxysteroid dehydrogenase type 2 1
18652443 10.1021/jm800369f 17-beta-hydroxysteroid dehydrogenase type 1 1
24294985 10.1021/jm4014746 11-beta-hydroxysteroid dehydrogenase 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
35537608 10.1016/j.bmcl.2022.128782 11-beta-hydroxysteroid dehydrogenase type 2 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine