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Compound Detail

CHEMBL1929039

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Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929039
Phase Preclinical
Structure Type MOL
InChI Key KLPDOSFCNONAFF-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
4.34
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13F4N3O2
MW 391.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.39 7.38 41.0 4
Glucocorticoid receptor
CHEMBL2034
 IC50 5.75 5.75 1800.0 1
Progesterone receptor
CHEMBL208
 IC50 5.75 5.73 1800.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3829.0 ng.hr.mL-1 Rattus norvegicus
CL 22.13 mL.min-1.kg-1 Rattus norvegicus
CL 10.72 uL.min-1.(10^6cells)-1 Homo sapiens
CL 14.45 mL.min-1.g-1 Homo sapiens
CL 28.18 uL.min-1.(10^6cells)-1 Rattus norvegicus
F 50.7 % Rattus norvegicus
MRT 4.39 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 41.0 nM 7.39 Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cell... 22074142
Mineralocorticoid receptor IC50 = 41.0 nM 7.39 Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed ... 25187277
Mineralocorticoid receptor IC50 = 43.0 nM 7.37 Antagonist activity at human MR transfected in human COS1 cells after 1 day by l... 22074142
Mineralocorticoid receptor IC50 = 43.0 nM 7.37 Antagonist activity at human mineralocorticoid receptor expressed in COS1 cells ... 25187277
Glucocorticoid receptor IC50 = 1800.0 nM 5.75 Displacement of [3H]dexomethasone from GR 22074142
Progesterone receptor IC50 = 1800.0 nM 5.75 Displacement of [3H]-Dexamethasone from glucocorticoid receptor (unknown origin)... 25187277
Progesterone receptor IC50 = 1900.0 nM 5.72 Displacement of [3H]progesterone from PR 22074142
Progesterone receptor IC50 = 1900.0 nM 5.72 Displacement of [[3H]-Progesterone from progesterone receptor (unknown origin) e... 25187277

Literature References

PubMed DOI Target Context # Activities
22074142 10.1021/jm2011645 Rattus norvegicus 10
- 10.6019/CHEMBL3301361 ADMET 5
22074142 10.1021/jm2011645 Unchecked 3
22074142 10.1021/jm2011645 Mineralocorticoid receptor 2
25187277 10.1016/j.bmc.2014.07.038 Mineralocorticoid receptor 2
25187277 10.1016/j.bmc.2014.07.038 Progesterone receptor 2
22074142 10.1021/jm2011645 Glucocorticoid receptor 1
22074142 10.1021/jm2011645 Androgen receptor 1
22074142 10.1021/jm2011645 Progesterone receptor 1
25187277 10.1016/j.bmc.2014.07.038 Androgen receptor 1

Data from ChEMBL 36 via Core Engine