Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3120317

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3120317
Phase Preclinical
Structure Type MOL
InChI Key PHIKAOOZNGLKDI-QQTULTPQSA-N
5
Targets
6
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
5.33
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO4S
MW 435.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

Ki 4 meas. best 9.57
IC50 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 9.57 9.57 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.36 8.04 4.4 2
Mineralocorticoid receptor
CHEMBL1994
 Ki 8.21 8.21 6.1 1
Progesterone receptor
CHEMBL208
 Ki 7.57 7.57 26.8 1
Androgen receptor
CHEMBL1871
 Ki 6.62 6.62 239.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1303.0 ng.hr.mL-1 Rattus norvegicus
AUC 1487.0 ng.hr.mL-1 Rattus norvegicus
CL 56.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Vd 7.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 0.268 nM 9.57 Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed ... 24446728
NON-PROTEIN TARGET IC50 = 4.38 nM 8.36 Antiinflammatory activity in human CCD-39SK cells assessed as inhibition of IL-1... 24446728
Mineralocorticoid receptor Ki = 6.1 nM 8.21 Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed... 24446728
NON-PROTEIN TARGET IC50 = 19.1 nM 7.72 Antiinflammatory activity in PMA-differentiated human U937 cells assessed as inh... 24446728
Progesterone receptor Ki = 26.8 nM 7.57 Displacement of [3H]-methyltrienolone from human progesterone receptor expressed... 24446728
Androgen receptor Ki = 239.0 nM 6.62 Displacement of [3H]-methyltrienolone from human androgen receptor expressed in ... 24446728

Literature References

PubMed DOI Target Context # Activities
24446728 10.1021/jm401616g Rattus norvegicus 16
24446728 10.1021/jm401616g Glucocorticoid receptor 2
24446728 10.1021/jm401616g NON-PROTEIN TARGET 2
24446728 10.1021/jm401616g Progesterone receptor 1
24446728 10.1021/jm401616g Mineralocorticoid receptor 1
24446728 10.1021/jm401616g Androgen receptor 1

Data from ChEMBL 36 via Core Engine