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Compound Detail

CHEMBL1671931

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CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1671931
Phase Preclinical
Structure Type MOL
InChI Key MZEMISAYOIRJDE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.9
MW (Da)
4.42
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18ClN3O2S
MW 351.86
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.42

Activity Summary

Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 180.0 nM 6.75 Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in hig... 21210664

Literature References

PubMed DOI Target Context # Activities
21210664 10.1021/jm1008659 Adenosine receptor A2a 1
21210664 10.1021/jm1008659 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine