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Compound Detail

CHEMBL2023585

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CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023585
Phase Preclinical
Structure Type MOL
InChI Key DFUDUOPNHOXDIK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

483.0
MW (Da)
4.36
ALogP
4
HBA
1
HBD
90.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31ClN4O4S
MW 483.03
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

EC50 3 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL3910
 EC50 9.39 9.39 0.4 1
11-beta-hydroxysteroid dehydrogenase 1
CHEMBL4235
 EC50 7.68 7.68 21.0 1
11-beta-hydroxysteroid dehydrogenase type 2
CHEMBL3746
 EC50 6.07 6.07 860.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 173.0 ng.hr.mL-1 Rattus norvegicus
AUC 209.0 ng.hr.mL-1 Rattus norvegicus
AUC 147.0 ng.hr.mL-1 Rattus norvegicus
Cmax 96.89 nM Rattus norvegicus
MRT 4.24 hr Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
11-beta-hydroxysteroid dehydrogenase 1 EC50 = 0.41 nM 9.39 Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis... 22440625
11-beta-hydroxysteroid dehydrogenase 1 EC50 = 21.0 nM 7.68 Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis... 22440625
11-beta-hydroxysteroid dehydrogenase type 2 EC50 = 860.0 nM 6.07 Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortis... 22440625

Literature References

PubMed DOI Target Context # Activities
22440625 10.1016/j.bmcl.2012.02.095 Mus musculus 11
22440625 10.1016/j.bmcl.2012.02.095 Rattus norvegicus 7
22440625 10.1016/j.bmcl.2012.02.095 11-beta-hydroxysteroid dehydrogenase 1 2
22440625 10.1016/j.bmcl.2012.02.095 11-beta-hydroxysteroid dehydrogenase type 2 2
22440625 10.1016/j.bmcl.2012.02.095 Unchecked 2

Data from ChEMBL 36 via Core Engine