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Compound Detail

CHEMBL4557032

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C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557032
Phase Preclinical
Structure Type MOL
InChI Key MZXJUBCQPAWCDI-JTQLQIEISA-N
4
Targets
7
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
2.58
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FN2O4
MW 342.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 7.2
Ki 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.2 6.4333 63.1 3
Mineralocorticoid receptor
CHEMBL3507
 IC50 7.0 7.0 100.0 1
Mineralocorticoid receptor
CHEMBL1994
 Ki 6.8 6.8 158.5 1
Glucocorticoid receptor
CHEMBL2034
 Ki 5.9 5.9 1258.9 1
Progesterone receptor
CHEMBL208
 Ki 4.6 4.6 25118.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens
CL 8.0 mL.min-1.kg-1 Rattus norvegicus
F 76.0 % Rattus norvegicus
Fu 0.091 - Rattus norvegicus
T1/2 2.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor IC50 = 63.1 nM 7.2 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 = 158.49 nM 6.8 Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... 30596500
Mineralocorticoid receptor IC50 = 794.33 nM 6.1 Antagonist activity at full length human mineralocorticoid receptor expressed in... 30596500
Mineralocorticoid receptor IC50 = 1000.0 nM 6.0 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
Progesterone receptor Ki = 25118.86 nM 4.6 Binding affinity to recombinant human progesterone receptor LBD by fluormone PL ... 30596500

Literature References

PubMed DOI Target Context # Activities
30596500 10.1021/acs.jmedchem.8b01523 Mineralocorticoid receptor 10
30596500 10.1021/acs.jmedchem.8b01523 ADMET 7
30596500 10.1021/acs.jmedchem.8b01523 No relevant target 2
30596500 10.1021/acs.jmedchem.8b01523 Rattus norvegicus 2
30596500 10.1021/acs.jmedchem.8b01523 Glucocorticoid receptor 1
30596500 10.1021/acs.jmedchem.8b01523 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine