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Compound Detail

CHEMBL248690

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C[C@H](c1ccccc1)N(C)c1cc(C(F)(F)F)c(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248690
Phase Preclinical
Structure Type MOL
InChI Key WSOLZTILLRNJPH-LLVKDONJSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
4.17
ALogP
3
HBA
0
HBD
39.9
PSA (Ų)
0.85
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 C16H14F3N3
MW 305.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.52

Activity Summary

IC50 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.7 7.525 20.0 4
Progesterone receptor
CHEMBL208
 IC50 5.78 5.78 1660.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 40.0 mL.min-1.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 20.0 nM 7.7 Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... 17766112
Androgen receptor IC50 = 20.0 nM 7.7 Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... 18921992
Androgen receptor IC50 = 45.0 nM 7.35 Antagonist activity at human androgen receptor expressed in MDA-MB-453 cells 17766112
Androgen receptor IC50 = 45.0 nM 7.35 Antagonist activity against human androgen receptor expressed in human MDA-MB-45... 18921992
Progesterone receptor IC50 = 1660.0 nM 5.78 Inhibition of progesterone receptor 18921992

Literature References

PubMed DOI Target Context # Activities
17766112 10.1016/j.bmcl.2007.07.059 Androgen receptor 2
18921992 10.1021/jm8009316 Androgen receptor 2
17766112 10.1016/j.bmcl.2007.07.059 Mus musculus 1
17766112 10.1016/j.bmcl.2007.07.059 Syrian golden hamster 1
17766112 10.1016/j.bmcl.2007.07.059 Canis familiaris 1
18921992 10.1021/jm8009316 Progesterone receptor 1
19963379 10.1016/j.bmcl.2009.11.039 Skin 1
19963379 10.1016/j.bmcl.2009.11.039 No relevant target 1

Data from ChEMBL 36 via Core Engine