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Compound Detail

CHEMBL4584527

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CN(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4584527
Phase Preclinical
Structure Type MOL
InChI Key IJSTYVUOTHDSEX-VWLOTQADSA-N
2
Targets
11
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
4.94
ALogP
5
HBA
2
HBD
100.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F3N4O2
MW 478.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.11

Activity Summary

Ki 7 meas. best 7.55
IC50 4 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 7.55 7.24 28.4 6
Androgen receptor
CHEMBL1871
 IC50 7.32 7.17 48.0 4
Androgen receptor
CHEMBL3072
 Ki 7.11 7.11 78.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 208.8 mL.min-1.kg-1 Mus musculus
T1/2 0.01917 hr Mus musculus
T1/2 0.01917 hr Mus musculus
T1/2 0.01667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 28.4 nM 7.55 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 28.4 nM 7.55 Affinity Assay: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagg... -
Androgen receptor Ki = 28.4 nM 7.55 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 48.0 nM 7.32 Antagonist activity at human androgen receptor expressed in HEK293 cells assesse... 30525603
Androgen receptor IC50 = 48.0 nM 7.32 Antagonist activity at human androgen receptor expressed in HEK-293 cells harbor... 34269581
Androgen receptor Ki = 78.0 nM 7.11 Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen r... 30525603
Androgen receptor Ki = 78.0 nM 7.11 Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competit... 34269581
Androgen receptor Ki = 78.06 nM 7.11 Binding affinity to GST tagged AR LBD (unknown orign) by radioligand binding ass... 36459083
Androgen receptor IC50 = 95.0 nM 7.02 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor IC50 = 95.0 nM 7.02 Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... -
Androgen receptor Ki = 267.0 nM 6.57 Displacement of [3H]-mibolerone from GST-tagged human AR-LBD expressed in HEK293... 32546299

Literature References

PubMed DOI Target Context # Activities
30525603 10.1021/acs.jmedchem.8b00973 Androgen receptor 3
34269581 10.1021/acs.jmedchem.1c00439 Androgen receptor 3
33095584 10.1021/acs.jmedchem.0c00943 ADMET 2
34269581 10.1021/acs.jmedchem.1c00439 ADMET 2
30525603 10.1021/acs.jmedchem.8b00973 Unchecked 1
32546299 10.1016/j.bmc.2020.115554 Androgen receptor 1
36459083 10.1021/acs.jmedchem.2c01487 Androgen receptor 1
36459083 10.1021/acs.jmedchem.2c01487 ADMET 1

Data from ChEMBL 36 via Core Engine