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Compound Detail

CHEMBL4162163

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Cc1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162163
Phase Preclinical
Structure Type MOL
InChI Key SRGAEZIITJRZBI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

732.9
MW (Da)
7.19
ALogP
5
HBA
5
HBD
144.2
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 C41H40N4O5S2
MW 732.93
Aromatic Rings 7
Heavy Atoms 52
NP-Likeness -0.31

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.39 5.39 4100.0 1
Vero
CHEMBL391
 IC50 4.83 4.83 14760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 4100.0 nM 5.39 Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester... 29137864
Vero IC50 = 14760.0 nM 4.83 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 Vero 1
29137864 10.1016/j.ejmech.2017.10.057 Aromatase 1
29137864 10.1016/j.ejmech.2017.10.057 Unchecked 1

Data from ChEMBL 36 via Core Engine