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Compound Detail

CHEMBL4087723

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O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087723
Phase Preclinical
Structure Type MOL
InChI Key OYQVJRKBTAURET-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
5.15
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10BrF3O3
MW 399.16
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.98 6.98 104.0 1
Androgen receptor
CHEMBL1871
 IC50 6.77 6.445 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 104.0 nM 6.98 Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolon... 27744252
Androgen receptor IC50 = 170.0 nM 6.77 Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-... 34809430
Androgen receptor IC50 = 750.0 nM 6.12 Binding affinity to GST-tagged AR ligand binding domain (unknown origin) measure... 34809430

Literature References

PubMed DOI Target Context # Activities
34809430 10.1021/acs.jmedchem.1c01287 Androgen receptor 8
34809430 10.1021/acs.jmedchem.1c01287 Progesterone receptor 2
34809430 10.1021/acs.jmedchem.1c01287 Mineralocorticoid receptor 2
34809430 10.1021/acs.jmedchem.1c01287 Glucocorticoid receptor 2
34809430 10.1021/acs.jmedchem.1c01287 HeLa 2
34809430 10.1021/acs.jmedchem.1c01287 HepG2 2
34809430 10.1021/acs.jmedchem.1c01287 MCF7 2
34809430 10.1021/acs.jmedchem.1c01287 A549 2
34809430 10.1021/acs.jmedchem.1c01287 LNCaP 2
34809430 10.1021/acs.jmedchem.1c01287 CWR22R 1
34809430 10.1021/acs.jmedchem.1c01287 LNCaP C4-2 1
34809430 10.1021/acs.jmedchem.1c01287 DU-145 1
34809430 10.1021/acs.jmedchem.1c01287 PC-3 1
27744252 10.1016/j.ejmech.2016.09.041 Amine oxidase [flavin-containing] A 1
34809430 10.1021/acs.jmedchem.1c01287 Unchecked 1
34809430 10.1021/acs.jmedchem.1c01287 GES1 1
34809430 10.1021/acs.jmedchem.1c01287 NIH3T3 1
27744252 10.1016/j.ejmech.2016.09.041 Cholinesterase 1
27744252 10.1016/j.ejmech.2016.09.041 Acetylcholinesterase 1
27744252 10.1016/j.ejmech.2016.09.041 Unchecked 1

Data from ChEMBL 36 via Core Engine