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Compound Detail

CHEMBL5439970

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N#Cc1ccc(N(CCCCCSc2ccc(O)cc2)n2cnnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5439970
Phase Preclinical
Structure Type MOL
InChI Key AQWQDAWTUAGYGP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.09
ALogP
7
HBA
1
HBD
78.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5OS
MW 379.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.22 9.22 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 0.5998 nM 9.22 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