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Compound Detail

CHEMBL3706927

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O=c1cc(C(F)(F)F)c2cc(N(Cc3cccs3)CC(F)(F)F)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706927
Phase Preclinical
Structure Type MOL
InChI Key KQHQCOMIOSNTPU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
36.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12F6N2OS
MW 406.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.70

Activity Summary

EC50 1 meas. best 7.92
Ki 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 7.92 7.92 12.0 1
Androgen receptor
CHEMBL1871
 Ki 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 12.0 nM 7.92 Agonist activity at human AR 17267219
Androgen receptor Ki = 61.0 nM 7.21 Binding affinity to human AR 17267219

Literature References

PubMed DOI Target Context # Activities
17267219 10.1016/j.bmcl.2007.01.001 Androgen receptor 5

Data from ChEMBL 36 via Core Engine