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Compound Detail

CHEMBL4163069

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CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4163069
Phase Preclinical
Structure Type MOL
InChI Key MKYOYWSMPLRHDW-SSKMXYOESA-N
4
Targets
8
Activities
1
Assay Types
10
PK Parameters
13
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
6.43
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41NO2
MW 471.69
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 1.00

Activity Summary

IC50 8 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 8.12 7.975 7.5 4
Progesterone receptor
CHEMBL208
 IC50 7.84 7.84 14.4 1
Androgen receptor
CHEMBL1871
 IC50 6.89 6.89 129.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.54 5.54 2900.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 471.0 ng.hr.mL-1 Rattus norvegicus
AUC 471.0 ng.hr.mL-1 Rattus norvegicus
CL 66.67 mL.min-1.kg-1 Rattus norvegicus
CL 66.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 152.64 nM Rattus norvegicus
Cmax 152.64 nM Rattus norvegicus
F 37.0 % Rattus norvegicus
F 37.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 7.5 nM 8.12 Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells a... 31274313
Glucocorticoid receptor IC50 = 8.0 nM 8.1 Displacement of fluormone tracer from full length human recombinant glucocortico... 31274313
Glucocorticoid receptor IC50 = 14.6 nM 7.84 Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction ... 30091920
Glucocorticoid receptor IC50 = 14.6 nM 7.84 Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells h... 31274313
Progesterone receptor IC50 = 14.4 nM 7.84 Antagonist activity at human progesterone receptor expressed in CHO-K1 cells har... 31274313
Androgen receptor IC50 = 129.0 nM 6.89 Antagonist activity at human androgen receptor in human LNCAP cells harboring fi... 31274313
Cytochrome P450 3A4 IC50 = 2900.0 nM 5.54 Inhibition of CYP3A4 (unknown origin) using midazolam as substrate 30091920
Cytochrome P450 3A4 IC50 = 2900.0 nM 5.54 Inhibition of CYP3A4 (unknown origin) using midazolam as substrate 31274313

Literature References

PubMed DOI Target Context # Activities
30091920 10.1021/acs.jmedchem.8b00743 Rattus norvegicus 6
31274313 10.1021/acs.jmedchem.9b00711 ADMET 6
31274313 10.1021/acs.jmedchem.9b00711 Glucocorticoid receptor 5
30091920 10.1021/acs.jmedchem.8b00743 Glucocorticoid receptor 3
31274313 10.1021/acs.jmedchem.9b00711 Androgen receptor 3
30091920 10.1021/acs.jmedchem.8b00743 Androgen receptor 2
31274313 10.1021/acs.jmedchem.9b00711 Progesterone receptor 2
30091920 10.1021/acs.jmedchem.8b00743 Cytochrome P450 3A4 1
30091920 10.1021/acs.jmedchem.8b00743 Cytochrome P450 2C8 1
30091920 10.1021/acs.jmedchem.8b00743 Cytochrome P450 2C9 1
31274313 10.1021/acs.jmedchem.9b00711 Unchecked 1
31274313 10.1021/acs.jmedchem.9b00711 Cytochrome P450 3A4 1
31274313 10.1021/acs.jmedchem.9b00711 Cytochrome P450 2C8 1

Data from ChEMBL 36 via Core Engine