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Compound Detail

CHEMBL4746814

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C[C@](O)(Cn1cc(-c2ccc(F)cc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746814
Phase Preclinical
Structure Type MOL
InChI Key MSSXYEYNLVCBJI-FQEVSTJZSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.97
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F4N4O2
MW 432.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

Ki 5 meas. best 6.21
IC50 4 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.21 6.21 612.0 3
Androgen receptor
CHEMBL3072
 Ki 6.21 6.21 612.0 2
Androgen receptor
CHEMBL1871
 IC50 6.01 6.01 969.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 612.0 nM 6.21 Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scin... 33095584
Androgen receptor Ki = 612.0 nM 6.21 Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competit... 34269581
Androgen receptor Ki = 612.0 nM 6.21 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 612.0 nM 6.21 Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... -
Androgen receptor Ki = 612.0 nM 6.21 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 969.0 nM 6.01 Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... 33095584
Androgen receptor IC50 = 969.0 nM 6.01 Antagonist activity at human androgen receptor expressed in HEK-293 cells harbor... 34269581
Androgen receptor IC50 = 969.0 nM 6.01 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 969.0 nM 6.01 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -

Literature References

PubMed DOI Target Context # Activities
33095584 10.1021/acs.jmedchem.0c00943 Androgen receptor 5
34269581 10.1021/acs.jmedchem.1c00439 Androgen receptor 4

Data from ChEMBL 36 via Core Engine