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Compound Detail

CHEMBL136322

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CC1(C)OC(=O)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136322
Phase Preclinical
Structure Type MOL
InChI Key KVMSWMUZFCLLFV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
4.16
ALogP
3
HBA
1
HBD
62.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13FN2O2
MW 296.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.35

Activity Summary

IC50 9 meas. best 7.8
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Progesterone receptor
CHEMBL208
 IC50 7.8 7.6125 15.9 4
Progesterone receptor
CHEMBL208
 EC50 7.05 7.05 90.0 1
Androgen receptor
CHEMBL1871
 IC50 5.89 5.89 1292.0 2
Glucocorticoid receptor
CHEMBL2034
 IC50 5.75 5.75 1756.0 2
Mineralocorticoid receptor
CHEMBL1994
 IC50 5.62 5.62 2369.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3690.0 ng.hr.mL-1 Rattus norvegicus
CL 3.667 mL.min-1.kg-1 Rattus norvegicus
T1/2 7.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Progesterone receptor IC50 = 15.9 nM 7.8 Antagonist activity against progesterone receptor (PR) in an assay using PRE-luc... 12238914
Progesterone receptor IC50 = 15.9 nM 7.8 Antagonist activity against the Progesterone Receptor (PR) 12238914
Progesterone receptor IC50 = 16.0 nM 7.8 Antagonist activity at human PRB expressed in African green monkey CV1 cells 30034593
Progesterone receptor EC50 = 90.0 nM 7.05 Agonist activity against progesterone receptor (PR) in an alkaline phosphatase a... 12238914
Progesterone receptor IC50 = 90.0 nM 7.05 Antagonist activity at progesterone receptor assessed as alkaline phosphatase ac... 18504132
Androgen receptor IC50 = 1292.0 nM 5.89 Antagonist activity against the Androgen Receptor (AR) 12238914
Androgen receptor IC50 = 1300.0 nM 5.89 Antagonist activity at human AR assessed as reduction in DHT-induced transactiva... 30034593
Glucocorticoid receptor IC50 = 1756.0 nM 5.75 Antagonist activity against the Glucocorticoid Receptor (GR) 12238914
Glucocorticoid receptor IC50 = 1800.0 nM 5.75 Antagonist activity at human GR assessed as reduction in dexamethasone-induced t... 30034593
Mineralocorticoid receptor IC50 = 2369.0 nM 5.62 Antagonist activity against the Mineralocorticoid Receptor (MR) 12238914

Literature References

PubMed DOI Target Context # Activities
12238914 10.1021/jm025555e Progesterone receptor 5
12238914 10.1021/jm025555e ADMET 2
12238914 10.1021/jm025555e Estrogen receptor 1
12238914 10.1021/jm025555e Androgen receptor 1
12238914 10.1021/jm025555e Glucocorticoid receptor 1
12238914 10.1021/jm025555e Mineralocorticoid receptor 1
12238914 10.1021/jm025555e Rattus norvegicus 1
18504132 10.1016/j.bmc.2008.05.018 Progesterone receptor 1
30034593 10.1021/acsmedchemlett.8b00058 Progesterone receptor 1
30034593 10.1021/acsmedchemlett.8b00058 Androgen receptor 1
30034593 10.1021/acsmedchemlett.8b00058 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine