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Compound Detail

CHEMBL200033

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CNc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200033
Phase Preclinical
Structure Type MOL
InChI Key RQQKIJUHPZYHFW-FLNNQWSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
-0.05
ALogP
9
HBA
3
HBD
116.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17ClN6O3S
MW 372.84
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.48

Activity Summary

Ki 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1500.0 nM 5.82 Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CH... 16392812

Literature References

PubMed DOI Target Context # Activities
16392812 10.1021/jm050595e Adenosine receptor A3 2
16392812 10.1021/jm050595e Adenosine receptor A1 1
16392812 10.1021/jm050595e Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine