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Compound Detail

CHEMBL3917744

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CNC(=O)c1cc(CSc2nc(N)c(C#N)c(-c3ccc(OCCN)cc3)c2C#N)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917744
Phase Preclinical
Structure Type MOL
InChI Key DDUQXIITCCDRIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
2.46
ALogP
9
HBA
3
HBD
163.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7O2S
MW 459.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

EC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 EC50 10.4 10.4 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 EC50 = 0.04 nM 10.4 Luciferase Assay: The stock cultures are grown, at 37° C. and under 5% CO2, in D... -

Data from ChEMBL 36 via Core Engine