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Compound Detail

CHEMBL369373

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Cn1cc(CN2CCC[C@@H]2CNc2nc(N)n3nc(-c4ccco4)nc3n2)c(Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369373
Phase Preclinical
Structure Type MOL
InChI Key LMHUMVDYMLVHEJ-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
1.82
ALogP
11
HBA
2
HBD
128.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21ClN10O
MW 428.89
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.95

Activity Summary

Ki 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 7.0 nM 8.15 Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissu... 15771443

Literature References

PubMed DOI Target Context # Activities
15771443 10.1021/jm0498396 Adenosine receptor A2a 1
15771443 10.1021/jm0498396 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine