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Compound Detail

CHEMBL3966416

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N#Cc1c(N)nc(SCc2ccnc(C(=O)NC3CC3)c2)c(C#N)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966416
Phase Preclinical
Structure Type MOL
InChI Key ZZDYGBAXSRKELQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
3.65
ALogP
7
HBA
2
HBD
128.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N6OS
MW 426.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

EC50 1 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.08 nM 10.1 Luciferase Assay: The stock cultures are grown, at 37° C. and under 5% CO2, in D... -

Data from ChEMBL 36 via Core Engine