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Compound Detail

CHEMBL3093462

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CC[C@@H](Cn1cc(C)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093462
Phase Preclinical
Structure Type MOL
InChI Key HHJSGMINRSKVLO-AWEZNQCLSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.60
ALogP
4
HBA
2
HBD
77.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Cl2N3O2S
MW 426.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.7 8.35 2.0 2
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.58 6.58 260.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.03 6.03 940.0 1
Progesterone receptor
CHEMBL208
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 2.0 nM 8.7 Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknow... 24215891
Glucocorticoid receptor IC50 = 10.0 nM 8.0 Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-... 24215891
Mineralocorticoid receptor IC50 = 260.0 nM 6.58 Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence ... 24215891
Cytochrome P450 3A4 IC50 = 940.0 nM 6.03 Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumari... 24215891
Progesterone receptor IC50 = 5000.0 nM 5.3 Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown o... 24215891

Literature References

PubMed DOI Target Context # Activities
24215891 10.1016/j.bmcl.2013.10.052 Glucocorticoid receptor 3
24215891 10.1016/j.bmcl.2013.10.052 Progesterone receptor 1
24215891 10.1016/j.bmcl.2013.10.052 Cytochrome P450 3A4 1
24215891 10.1016/j.bmcl.2013.10.052 Mineralocorticoid receptor 1
24215891 10.1016/j.bmcl.2013.10.052 Liver microsome 1

Data from ChEMBL 36 via Core Engine