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Compound Detail

CHEMBL4160591

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O=S(=O)(NCCc1c(C(c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160591
Phase Preclinical
Structure Type MOL
InChI Key KSULTJWZOLABJG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

903.8
MW (Da)
9.67
ALogP
4
HBA
4
HBD
123.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H33BrF6N4O4S2
MW 903.77
Aromatic Rings 7
Heavy Atoms 58
NP-Likeness -0.51

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.47 5.47 3400.0 1
Vero
CHEMBL391
 IC50 4.61 4.61 24810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3400.0 nM 5.47 Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester... 29137864
Vero IC50 = 24810.0 nM 4.61 Cytotoxicity against GFP-expressing African green monkey Vero cells after 4 days... 29137864

Literature References

PubMed DOI Target Context # Activities
29137864 10.1016/j.ejmech.2017.10.057 Unchecked 1
29137864 10.1016/j.ejmech.2017.10.057 Vero 1
29137864 10.1016/j.ejmech.2017.10.057 Aromatase 1

Data from ChEMBL 36 via Core Engine