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Compound Detail

CHEMBL3263752

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COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3263752
Phase Preclinical
Structure Type MOL
InChI Key OHAGKIGZLGETKX-OAQYLSRUSA-N
2
Targets
4
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.14
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N4O3
MW 404.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 8.74 8.545 1.8 2
Progesterone receptor
CHEMBL208
 IC50 5.6 5.505 2529.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 494.0 ng.hr.mL-1 Rattus norvegicus
AUC 1320.0 ng.hr.mL-1 Rattus norvegicus
AUC 1170.0 ng.hr.mL-1 Rattus norvegicus
AUC 9240.0 ng.hr.mL-1 Rattus norvegicus
AUC 33600.0 ng.hr.mL-1 Rattus norvegicus
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
F 54.0 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 1.8 nM 8.74 Binding affinity to mineralocorticoid receptor (unknown origin) 24738581
Mineralocorticoid receptor IC50 = 4.5 nM 8.35 Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based... 24738581
Progesterone receptor IC50 = 2529.0 nM 5.6 Antagonist activity at progesterone receptor (unknown origin) by Gal4-based cell... 24738581
Progesterone receptor IC50 = 3908.0 nM 5.41 Binding affinity to progesterone receptor (unknown origin) 24738581

Literature References

PubMed DOI Target Context # Activities
24738581 10.1021/jm500206r Rattus norvegicus 15
24738581 10.1021/jm500206r No relevant target 3
24738581 10.1021/jm500206r Mineralocorticoid receptor 2
24738581 10.1021/jm500206r Progesterone receptor 2
24738581 10.1021/jm500206r Glucocorticoid receptor 2
24738581 10.1021/jm500206r Unchecked 1
24738581 10.1021/jm500206r ADMET 1
24738581 10.1021/jm500206r Androgen receptor 1
24738581 10.1021/jm500206r Liver microsome 1
24738581 10.1021/jm500206r Estrogen receptor 1

Data from ChEMBL 36 via Core Engine