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

CHEMBL3261425

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
Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261425
Phase Preclinical
Structure Type MOL
InChI Key NUUMMLYSKRRLTQ-INIZCTEOSA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
4.27
ALogP
8
HBA
2
HBD
106.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30FN7O2S
MW 511.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.73

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.52 8.17 3.0 3
Glucocorticoid receptor
CHEMBL3368
 IC50 8.35 8.35 4.5 1
Progesterone receptor
CHEMBL208
 IC50 5.35 5.35 4500.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.77 4.77 17000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.66 4.66 22000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 78.0 mL.min-1.kg-1 Rattus norvegicus
CL 200.0 mL.min-1.g-1 Rattus norvegicus
CL 200.0 mL.min-1.g-1 Homo sapiens
Fu 5e-05 - Homo sapiens
T1/2 6.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 3.0 nM 8.52 Binding affinity to human glucocorticoid receptor by fluorescence polarization a... 24755427
Glucocorticoid receptor IC50 = 4.5 nM 8.35 Agonist activity at glucocorticoid receptor in rat PBMC assessed as inhibition o... 24755427
Glucocorticoid receptor IC50 = 7.2 nM 8.14 Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as ... 24755427
Glucocorticoid receptor IC50 = 14.0 nM 7.85 Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition... 24755427
Progesterone receptor IC50 = 4500.0 nM 5.35 Binding affinity to progesterone receptor (unknown origin) 24755427
Cytochrome P450 2C9 IC50 = 17000.0 nM 4.77 Inhibition of CYP2C9 (unknown origin) 24755427
Cytochrome P450 3A4 IC50 = 22000.0 nM 4.66 Inhibition of CYP3A4 (unknown origin) 24755427

Literature References

PubMed DOI Target Context # Activities
24755427 10.1016/j.bmcl.2014.03.070 Glucocorticoid receptor 7
24755427 10.1016/j.bmcl.2014.03.070 No relevant target 3
24755427 10.1016/j.bmcl.2014.03.070 Rattus norvegicus 3
24755427 10.1016/j.bmcl.2014.03.070 ADMET 2
24755427 10.1016/j.bmcl.2014.03.070 Hepatocyte 2
24755427 10.1016/j.bmcl.2014.03.070 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24755427 10.1016/j.bmcl.2014.03.070 Lung 1
24755427 10.1016/j.bmcl.2014.03.070 Cytochrome P450 3A4 1
24755427 10.1016/j.bmcl.2014.03.070 Cytochrome P450 2C19 1
24755427 10.1016/j.bmcl.2014.03.070 Cytochrome P450 1A2 1
24755427 10.1016/j.bmcl.2014.03.070 Cytochrome P450 2D6 1
24755427 10.1016/j.bmcl.2014.03.070 Cytochrome P450 2C9 1
24755427 10.1016/j.bmcl.2014.03.070 Plasma 1
24755427 10.1016/j.bmcl.2014.03.070 Estrogen receptor beta 1
24755427 10.1016/j.bmcl.2014.03.070 Estrogen receptor 1
24755427 10.1016/j.bmcl.2014.03.070 Mineralocorticoid receptor 1
24755427 10.1016/j.bmcl.2014.03.070 Progesterone receptor 1
24755427 10.1016/j.bmcl.2014.03.070 Androgen receptor 1

Data from ChEMBL 36 via Core Engine