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Compound Detail

CHEMBL4455600

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NC(=O)C[C@H]1COc2cc(F)cc(F)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455600
Phase Preclinical
Structure Type MOL
InChI Key FDNJKRDYTFEETA-NSHDSACASA-N
3
Targets
6
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

403.3
MW (Da)
1.58
ALogP
5
HBA
2
HBD
111.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F2N3O5
MW 403.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 7.0
Ki 2 meas. best 7.0
EC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 EC50 7.9 7.9 12.6 1
Mineralocorticoid receptor
CHEMBL1994
 Ki 7.0 7.0 100.0 1
Mineralocorticoid receptor
CHEMBL3507
 IC50 7.0 7.0 100.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 6.3 6.25 501.2 2
Glucocorticoid receptor
CHEMBL2034
 Ki 5.9 5.9 1258.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 47.0 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
Fu 0.6 - Rattus norvegicus
T1/2 0.41 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor EC50 = 12.59 nM 7.9 Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells ... 30596500
Mineralocorticoid receptor IC50 = 100.0 nM 7.0 Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expresse... 30596500
Mineralocorticoid receptor Ki = 100.0 nM 7.0 Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... 30596500
Mineralocorticoid receptor IC50 = 501.19 nM 6.3 Antagonist activity at full length human mineralocorticoid receptor expressed in... 30596500
Mineralocorticoid receptor IC50 = 630.96 nM 6.2 Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... 30596500
Glucocorticoid receptor Ki = 1258.93 nM 5.9 Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... 30596500

Literature References

PubMed DOI Target Context # Activities
30596500 10.1021/acs.jmedchem.8b01523 Mineralocorticoid receptor 10
30596500 10.1021/acs.jmedchem.8b01523 ADMET 8
30596500 10.1021/acs.jmedchem.8b01523 Rattus norvegicus 7
30596500 10.1021/acs.jmedchem.8b01523 No relevant target 1
30596500 10.1021/acs.jmedchem.8b01523 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine