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Compound Detail

CHEMBL2426624

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CC(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2426624
Phase Preclinical
Structure Type MOL
InChI Key ZWTCGJWGJMGWIM-KESSSICBSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
5.42
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20FN5OS
MW 457.53
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

Ki 5 meas. best 9.32
EC50 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 EC50 10.0 8.745 0.1 4
Glucocorticoid receptor
CHEMBL2034
 Ki 9.32 9.275 0.5 2
Progesterone receptor
CHEMBL208
 Ki 7.66 7.165 22.0 2
Androgen receptor
CHEMBL1871
 Ki 6.61 6.61 243.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor EC50 = 0.1 nM 10.0 Transactivation of glucocorticoid receptor ligand binding domain (unknown origin... 23953070
Glucocorticoid receptor EC50 = 0.3 nM 9.52 Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... 23953070
Glucocorticoid receptor Ki = 0.48 nM 9.32 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 23953070
Glucocorticoid receptor Ki = 0.59 nM 9.23 Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... 23953070
Glucocorticoid receptor EC50 = 13.0 nM 7.89 Agonist activity at glucocorticoid receptor in human A549 cells assessed as inhi... 23953070
Progesterone receptor Ki = 22.0 nM 7.66 Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... 23953070
Glucocorticoid receptor EC50 = 27.0 nM 7.57 Transactivation of glucocorticoid receptor ligand binding domain (unknown origin... 23953070
Progesterone receptor Ki = 214.0 nM 6.67 Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... 23953070
Androgen receptor Ki = 243.0 nM 6.61 Binding affinity to androgen receptor (unknown origin) by fluorescence polarizat... 23953070

Literature References

PubMed DOI Target Context # Activities
23953070 10.1016/j.bmcl.2013.06.089 Glucocorticoid receptor 10
23953070 10.1016/j.bmcl.2013.06.089 Unchecked 4
23953070 10.1016/j.bmcl.2013.06.089 Progesterone receptor 2
23953070 10.1016/j.bmcl.2013.06.089 Androgen receptor 2

Data from ChEMBL 36 via Core Engine