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Compound Detail

CHEMBL390728

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CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390728
Phase Preclinical
Structure Type MOL
InChI Key SZPPQFARTYXRKU-UHFFFAOYSA-N

Known Names

LGD-121071
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

296.3
MW (Da)
3.86
ALogP
2
HBA
2
HBD
44.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15F3N2O
MW 296.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.07

Activity Summary

EC50 6 meas. best 8.52
Ki 4 meas. best 8.15
IC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 8.52 8.4183 3.0 6
Androgen receptor
CHEMBL1871
 Ki 8.15 7.9125 7.0 4
Androgen receptor
CHEMBL1871
 IC50 5.34 5.235 4580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 3.0 nM 8.52 Agonist activity at androgen receptor assessed as receptor transactivation by re... 19432422
Androgen receptor EC50 = 4.0 nM 8.4 Agonist activity to the human androgen receptor (hAR) in CV-1 cells 10340624
Androgen receptor EC50 = 4.0 nM 8.4 Agonist activity against Human Androgen receptor expressed in CV-1 cells 9925725
Androgen receptor EC50 = 4.0 nM 8.4 Agonist activity at human Androgen receptor transfected in African green monkey ... 35063736
Androgen receptor EC50 = 4.0 nM 8.4 Agonist activity at human Androgen receptor 35786895
Androgen receptor EC50 = 4.1 nM 8.39 Agonist activity at human androgen receptor expressed in CV1 cells by transcript... 17439112
Androgen receptor Ki = 7.0 nM 8.15 Binding affinity to the human androgen receptor (hAR), using [3H]DHT as radiolig... 10340624
Androgen receptor Ki = 11.0 nM 7.96 Displacement of [3H]DHT from human AR expressed in MDA-MB-453 cells 17439112
Androgen receptor Ki = 17.0 nM 7.77 Binding affinity for human Androgen receptor expressed in COS-1 cells 9925725
Androgen receptor Ki = 17.0 nM 7.77 Binding affinity to human Androgen receptor 35786895
Androgen receptor IC50 = 4580.0 nM 5.34 Antagonistic activity against human androgen receptor (hAR) in CV-1 cells using ... 10340624
Androgen receptor IC50 = 7481.0 nM 5.13 Antagonist activity against Human Androgen receptor expressed in CV-1 cells 9925725

Literature References

PubMed DOI Target Context # Activities
10340624 10.1016/s0960-894x(99)00186-9 Androgen receptor 5
9925725 10.1021/jm9806648 Androgen receptor 5
17439112 10.1021/jm061329j Androgen receptor 5
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 3
19432422 10.1021/jm900280m Androgen receptor 2
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 1

Data from ChEMBL 36 via Core Engine