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

CHEMBL3315062

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)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3315062
Phase Preclinical
Structure Type MOL
InChI Key DYJSODVHTVCXIA-QHCPKHFHSA-N
6
Targets
9
Activities
3
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

559.6
MW (Da)
5.11
ALogP
8
HBA
1
HBD
106.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26FN5O4S
MW 559.62
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 6.52
EC50 3 meas. best 8.68
Ki 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 Ki 8.8 8.8 1.6 1
Glucocorticoid receptor
CHEMBL2034
 EC50 8.68 8.1067 2.1 3
Progesterone receptor
CHEMBL208
 Ki 7.35 7.35 44.9 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.52 6.52 300.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.52 5.52 3000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1517 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor Ki = 1.6 nM 8.8 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 24980053
Glucocorticoid receptor EC50 = 2.1 nM 8.68 Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... 24980053
Glucocorticoid receptor EC50 = 10.8 nM 7.97 Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... 24980053
Glucocorticoid receptor EC50 = 21.5 nM 7.67 Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... 24980053
Progesterone receptor Ki = 44.9 nM 7.35 Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... 24980053
Cytochrome P450 3A4 IC50 = 300.0 nM 6.52 Inhibition of CYP3A4 (unknown origin) 24980053
Cytochrome P450 2C19 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C19 (unknown origin) 24980053
Cytochrome P450 2C8 IC50 = 3000.0 nM 5.52 Inhibition of CYP2C8 (unknown origin) 24980053
Cytochrome P450 2C9 IC50 = 7000.0 nM 5.16 Inhibition of CYP2C9 (unknown origin) 24980053

Literature References

PubMed DOI Target Context # Activities
24980053 10.1016/j.bmcl.2014.06.010 Glucocorticoid receptor 7
24980053 10.1016/j.bmcl.2014.06.010 Progesterone receptor 1
24980053 10.1016/j.bmcl.2014.06.010 Androgen receptor 1
24980053 10.1016/j.bmcl.2014.06.010 Estrogen receptor 1
24980053 10.1016/j.bmcl.2014.06.010 Mineralocorticoid receptor 1
24980053 10.1016/j.bmcl.2014.06.010 Liver microsome 1
24980053 10.1016/j.bmcl.2014.06.010 Cytochrome P450 3A4 1
24980053 10.1016/j.bmcl.2014.06.010 Cytochrome P450 2C8 1
24980053 10.1016/j.bmcl.2014.06.010 Cytochrome P450 2C9 1
24980053 10.1016/j.bmcl.2014.06.010 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine