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Compound Detail

CHEMBL186293

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Cc1nc(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186293
Phase Preclinical
Structure Type MOL
InChI Key KFRYCYSCLMCDDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
0.72
ALogP
10
HBA
2
HBD
130.3
PSA (Ų)
0.53
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 C17H20N10O
MW 380.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.11

Activity Summary

Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 220.0 nM 6.66 Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor 15294001

Literature References

PubMed DOI Target Context # Activities
15294001 10.1021/jm0498405 Adenosine receptor A2a 1
15294001 10.1021/jm0498405 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine