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Compound Detail

CHEMBL3337829

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Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3337829
Phase Preclinical
Structure Type MOL
InChI Key YPCPZZOTKIPGMW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.62
ALogP
5
HBA
2
HBD
76.4
PSA (Ų)
0.66
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 C21H18F3N3O3
MW 417.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.29 7.22 51.0 2
Progesterone receptor
CHEMBL208
 IC50 5.62 5.62 2400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 662.0 ng.hr.mL-1 Rattus norvegicus
CL 16.5 mL.min-1.kg-1 Rattus norvegicus
CL 42.0 mL.min-1.g-1 Rattus norvegicus
F 21.4 % Rattus norvegicus
MRT 3.77 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 51.0 nM 7.29 Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ... 25187277
Mineralocorticoid receptor IC50 = 71.0 nM 7.15 Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ... 25187277
Progesterone receptor IC50 = 2400.0 nM 5.62 Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin)... 25187277

Literature References

PubMed DOI Target Context # Activities
25187277 10.1016/j.bmc.2014.07.038 Rattus norvegicus 8
25187277 10.1016/j.bmc.2014.07.038 Mineralocorticoid receptor 3
25187277 10.1016/j.bmc.2014.07.038 Progesterone receptor 2
25187277 10.1016/j.bmc.2014.07.038 Androgen receptor 1
25187277 10.1016/j.bmc.2014.07.038 No relevant target 1
25187277 10.1016/j.bmc.2014.07.038 ADMET 1

Data from ChEMBL 36 via Core Engine