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Compound Detail

CHEMBL144521

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NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL144521
Phase Preclinical
Structure Type MOL
InChI Key WNYCSKXAMBKIQP-HOPMXRPOSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

496.3
MW (Da)
0.87
ALogP
9
HBA
4
HBD
131.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21IN6O3
MW 496.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.11

Activity Summary

Ki 12 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.19 7.3386 6.5 7
Adenosine receptor A3
CHEMBL256
 Ki 6.21 5.454 610.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 6.5 nM 8.19 Binding affinity against T88D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 56.0 nM 7.25 Binding affinity against H278E human adenosine A2A receptor expressed in CHO cel... 14584936
Adenosine receptor A2a Ki = 58.0 nM 7.24 Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 59.0 nM 7.23 Binding affinity against H278D human adenosine A2A receptor stably transfected i... 14584936
Adenosine receptor A2a Ki = 64.0 nM 7.19 Binding affinity against T88E human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 67.0 nM 7.17 Binding affinity against S277E human adenosine A2A receptor expressed in CHO cel... 14584936
Adenosine receptor A2a Ki = 79.0 nM 7.1 Binding affinity against WT human adenosine A2A receptor expressed in CHO cells ... 14584936
Adenosine receptor A3 Ki = 610.0 nM 6.21 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant ex... 16640329
Adenosine receptor A3 Ki = 850.0 nM 6.07 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272D mutant ex... 16640329
Adenosine receptor A3 Ki = 9500.0 nM 5.02 Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed i... 16640329
Adenosine receptor A3 Ki = 10000.0 nM 5.0 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94E mutant exp... 16640329
Adenosine receptor A3 Ki = 10700.0 nM 4.97 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant exp... 16640329

Literature References

PubMed DOI Target Context # Activities
14584936 10.1021/jm0300431 Adenosine receptor A2a 7
16640329 10.1021/jm050968b Adenosine receptor A3 6

Data from ChEMBL 36 via Core Engine