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Compound Detail

CHEMBL4439903

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CC[C@](CO)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439903
Phase Preclinical
Structure Type MOL
InChI Key RKFFHZQKHIMLAH-IBGZPJMESA-N
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
3.81
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2O3S
MW 392.91
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

IC50 5 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.68 7.5367 21.0 3
Glucocorticoid receptor
CHEMBL2034
 IC50 6.9 6.9 125.0 1
Progesterone receptor
CHEMBL208
 IC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.kg-1 Rattus norvegicus
CL 41.0 mL.min-1.kg-1 Rattus norvegicus
F 65.0 % Rattus norvegicus
F 65.0 % Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 21.0 nM 7.68 Antagonist activity at human full-length MCR assessed as inhibition of receptor ... 27161805
Mineralocorticoid receptor IC50 = 22.0 nM 7.66 Binding affinity to mineralocorticoid receptor (unknown origin) 31104995
Mineralocorticoid receptor IC50 = 54.0 nM 7.27 Antagonist activity at mineralocorticoid receptor (unknown origin) 31104995
Glucocorticoid receptor IC50 = 125.0 nM 6.9 Binding affinity to glucocorticoid receptor (unknown origin) by gel filtration a... 31104995
Progesterone receptor IC50 = 6700.0 nM 5.17 Antagonist activity at progesterone receptor (unknown origin) by PathHunter assa... 27161805

Literature References

PubMed DOI Target Context # Activities
27161805 10.1016/j.bmcl.2016.04.052 ADMET 5
31104995 10.1016/j.bmcl.2019.04.024 ADMET 3
27161805 10.1016/j.bmcl.2016.04.052 Unchecked 3
31104995 10.1016/j.bmcl.2019.04.024 Mineralocorticoid receptor 2
31104995 10.1016/j.bmcl.2019.04.024 Glucocorticoid receptor 1
31104995 10.1016/j.bmcl.2019.04.024 Unchecked 1
27161805 10.1016/j.bmcl.2016.04.052 Mineralocorticoid receptor 1
27161805 10.1016/j.bmcl.2016.04.052 Cytochrome P450 3A4 1
27161805 10.1016/j.bmcl.2016.04.052 Cytochrome P450 2D6 1
27161805 10.1016/j.bmcl.2016.04.052 Cytochrome P450 2C8 1
27161805 10.1016/j.bmcl.2016.04.052 Cytochrome P450 2C9 1
27161805 10.1016/j.bmcl.2016.04.052 Glucocorticoid receptor 1
27161805 10.1016/j.bmcl.2016.04.052 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine