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Compound Detail

CHEMBL5416513

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N#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416513
Phase Preclinical
Structure Type MOL
InChI Key ZZGLNABOHZSJOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
1.95
ALogP
7
HBA
1
HBD
123.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N5O3S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.66 9.66 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.2198 nM 9.66 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine