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Compound Detail

CHEMBL4746345

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C[C@](O)(Cn1cc(Br)c(F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746345
Phase Preclinical
Structure Type MOL
InChI Key RJKNGSHMZNYUDQ-AWEZNQCLSA-N
3
Targets
9
Activities
2
Assay Types
21
PK Parameters
9
Publications
0
Known Names

Molecular Properties

435.2
MW (Da)
3.06
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11BrF4N4O2
MW 435.18
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.58

Activity Summary

IC50 5 meas. best 7.08
Ki 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.08 6.98 84.0 4
Androgen receptor
CHEMBL1871
 Ki 6.22 6.22 606.0 3
Androgen receptor
CHEMBL3072
 Ki 6.22 6.22 607.0 1
Progesterone receptor
CHEMBL208
 IC50 5.96 5.96 1101.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 45500.0 ng.hr.mL-1 Rattus norvegicus
AUC 64100.0 ng.hr.mL-1 Rattus norvegicus
AUC 71500.0 ng.hr.mL-1 Rattus norvegicus
AUC 44600.0 ng.hr.mL-1 Rattus norvegicus
AUC 26800.0 ng.hr.mL-1 Rattus norvegicus
CL - mL.min-1.g-1 Homo sapiens
CL - mL.min-1.g-1 Rattus norvegicus
CL - mL.min-1.kg-1 Mus musculus
Cmax 9053.72 nM Rattus norvegicus
Cmax 8387.33 nM Rattus norvegicus
Cmax 7858.82 nM Rattus norvegicus
Cmax 6158.37 nM Rattus norvegicus
Cmax 5905.6 nM Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 6.0 hr Mus musculus
Tmax 0.083 hr Rattus norvegicus
Tmax 12.0 hr Rattus norvegicus
Tmax 24.0 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 84.0 nM 7.08 Antagonist activity at recombinant human AR F876L mutant expressed in COS cells ... 33095584
Androgen receptor IC50 = 84.0 nM 7.08 Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... 33095584
Androgen receptor IC50 = 132.0 nM 6.88 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 132.0 nM 6.88 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 607.0 nM 6.22 Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scin... 33095584
Androgen receptor Ki = 606.0 nM 6.22 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 606.0 nM 6.22 Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... -
Androgen receptor Ki = 606.0 nM 6.22 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Progesterone receptor IC50 = 1101.0 nM 5.96 Antagonist activity at recombinant human PR expressed in COS cells assessed as i... 33095584

Literature References

PubMed DOI Target Context # Activities
33095584 10.1021/acs.jmedchem.0c00943 ADMET 34
33095584 10.1021/acs.jmedchem.0c00943 Androgen receptor 13
33095584 10.1021/acs.jmedchem.0c00943 Unchecked 3
33095584 10.1021/acs.jmedchem.0c00943 VCaP 2
33095584 10.1021/acs.jmedchem.0c00943 MR49F 2
33095584 10.1021/acs.jmedchem.0c00943 Mineralocorticoid receptor 1
33095584 10.1021/acs.jmedchem.0c00943 Estrogen receptor 1
33095584 10.1021/acs.jmedchem.0c00943 Glucocorticoid receptor 1
33095584 10.1021/acs.jmedchem.0c00943 Progesterone receptor 1

Data from ChEMBL 36 via Core Engine