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Compound Detail

CHEMBL3261407

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Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261407
Phase Preclinical
Structure Type MOL
InChI Key NMWIJNGJMPMFQG-IBGZPJMESA-N
5
Targets
8
Activities
1
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.87
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O2S
MW 466.58
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.66

Activity Summary

IC50 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL3368
 IC50 9.05 9.05 0.9 1
Glucocorticoid receptor
CHEMBL2034
 IC50 8.83 8.4525 1.5 4
Progesterone receptor
CHEMBL208
 IC50 6.11 6.11 770.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.1 5.1 7900.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 78.0 mL.min-1.g-1 Homo sapiens
CL 200.0 mL.min-1.g-1 Rattus norvegicus
CL - - Rattus norvegicus
CL 78.0 mL.min-1.g-1 Homo sapiens
Fu 3e-05 - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 0.9 nM 9.05 Agonist activity at glucocorticoid receptor in rat PBMC assessed as inhibition o... 24755427
Glucocorticoid receptor IC50 = 1.47 nM 8.83 Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... 27810243
Glucocorticoid receptor IC50 = 1.5 nM 8.82 Agonist activity at glucocorticoid receptor in human Chago K1 cells assessed as ... 24755427
Glucocorticoid receptor IC50 = 4.9 nM 8.31 Binding affinity to human glucocorticoid receptor by fluorescence polarization a... 24755427
Glucocorticoid receptor IC50 = 14.0 nM 7.85 Agonist activity at glucocorticoid receptor in human PBMC assessed as inhibition... 24755427
Progesterone receptor IC50 = 770.0 nM 6.11 Binding affinity to progesterone receptor (unknown origin) 24755427
Cytochrome P450 2C9 IC50 = 7900.0 nM 5.1 Inhibition of CYP2C9 (unknown origin) 24755427
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 (unknown origin) 24755427

Literature References

PubMed DOI Target Context # Activities
24755427 10.1016/j.bmcl.2014.03.070 Rattus norvegicus 13
24755427 10.1016/j.bmcl.2014.03.070 Glucocorticoid receptor 7
24755427 10.1016/j.bmcl.2014.03.070 No relevant target 3
27810243 10.1016/j.bmcl.2016.10.052 Glucocorticoid receptor 2
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 Cytochrome P450 3A4 1
27810243 10.1016/j.bmcl.2016.10.052 ADMET 1
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 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 Estrogen receptor beta 1
24755427 10.1016/j.bmcl.2014.03.070 Estrogen receptor 1
24755427 10.1016/j.bmcl.2014.03.070 Androgen 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 Plasma 1

Data from ChEMBL 36 via Core Engine