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Compound Detail

CHEMBL436784

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O=c1cc(C(F)(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436784
Phase Preclinical
Structure Type MOL
InChI Key ULBPQWIGZUGPHU-UHFFFAOYSA-N

Known Names

LGD-2226
1
Targets
13
Activities
2
Assay Types
3
PK Parameters
14
Publications
1
Known Names

Molecular Properties

392.2
MW (Da)
4.48
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F9N2O
MW 392.22
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

Ki 7 meas. best 9.0
EC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 9.7 9.7 0.2 6
Androgen receptor
CHEMBL1871
 Ki 9.0 8.7086 1.0 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 3150.0 ng.hr.mL-1 Rattus norvegicus
F 43.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human androgen receptor in CV1 cells measured as stimulation... 17034117
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human androgen receptor expressed in CV1 cells 17257838
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human androgen receptor by luciferase reporter gene assay 17887661
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human AR 17267219
Androgen receptor EC50 = 0.2 nM 9.7 Modulation of Androgen receptor (unknown origin) 35063736
Androgen receptor EC50 = 0.2 nM 9.7 Agonist activity at human Androgen receptor 35786895
Androgen receptor Ki = 1.0 nM 9.0 Binding affinity to Androgen receptor (unknown origin) assessed as inhibition co... 35063736
Androgen receptor Ki = 1.5 nM 8.82 Displacement of [3H]DHT from human androgen receptor expressed in MDA-MB-453 cel... 17034117
Androgen receptor Ki = 1.5 nM 8.82 Binding affinity to human androgen receptor expressed in CV1 cells 17257838
Androgen receptor Ki = 1.5 nM 8.82 Binding affinity to human AR 17267219
Androgen receptor Ki = 1.5 nM 8.82 Agonist activity at androgen receptor 19432422
Androgen receptor Ki = 4.6 nM 8.34 Binding affinity to human AR 17887661
Androgen receptor Ki = 4.6 nM 8.34 Binding affinity to human Androgen receptor 35786895

Literature References

PubMed DOI Target Context # Activities
17034117 10.1021/jm060792t Androgen receptor 5
17887661 10.1021/jm070231h Androgen receptor 5
17267219 10.1016/j.bmcl.2007.01.001 Androgen receptor 5
17034117 10.1021/jm060792t Progesterone receptor 3
17034117 10.1021/jm060792t Glucocorticoid receptor 3
17034117 10.1021/jm060792t Mineralocorticoid receptor 3
17034117 10.1021/jm060792t Estrogen receptor 3
17034117 10.1021/jm060792t Rattus norvegicus 3
17257838 10.1016/j.bmcl.2007.01.007 Androgen receptor 3
17887661 10.1021/jm070231h Rattus norvegicus 3
19432422 10.1021/jm900280m Rattus norvegicus 3
35786895 10.1021/acs.jmedchem.2c00716 Androgen receptor 3
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 2
19432422 10.1021/jm900280m Androgen receptor 1

Data from ChEMBL 36 via Core Engine