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Compound Detail

CHEMBL4540313

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

Basic Information

ChEMBL ID CHEMBL4540313
Phase Preclinical
Structure Type MOL
InChI Key PLOQCPGEMKIJBX-ZDUSSCGKSA-N
3
Targets
7
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.8
MW (Da)
2.21
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.80
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 C20H18ClN3O5
MW 415.83
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 8.0
Ki 2 meas. best 8.5
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mineralocorticoid receptor
CHEMBL1994
 EC50 9.0 9.0 1.0 1
Mineralocorticoid receptor
CHEMBL1994
 Ki 8.5 8.5 3.2 1
Mineralocorticoid receptor
CHEMBL3507
 IC50 8.0 8.0 10.0 1
Mineralocorticoid receptor
CHEMBL1994
 IC50 7.5 6.7733 31.6 3
Glucocorticoid receptor
CHEMBL2034
 Ki 6.5 6.5 316.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
F 11.0 % Rattus norvegicus
Fu 0.4 - Rattus norvegicus
T1/2 0.43 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mineralocorticoid receptor EC50 = 1.0 nM 9.0 Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells ... 30596500
Mineralocorticoid receptor Ki = 3.162 nM 8.5 Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radi... 30596500
Mineralocorticoid receptor IC50 = 10.0 nM 8.0 Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expresse... 30596500
Mineralocorticoid receptor IC50 = 31.62 nM 7.5 Antagonist activity at full length human mineralocorticoid receptor expressed in... 30596500
Mineralocorticoid receptor IC50 = 79.43 nM 7.1 Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed... 30596500
Glucocorticoid receptor Ki = 316.23 nM 6.5 Binding affinity to recombinant human GR LBD by fluormone GS red-fluorescence po... 30596500
Mineralocorticoid receptor IC50 = 1900.0 nM 5.72 scintillation proximity assay (SPA): Test A1 and A2: In order to identify bindin... -

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 6
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