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Compound Detail

CHEMBL132629

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N[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 CHEMBL132629
Phase Preclinical
Structure Type MOL
InChI Key HDPXLHTWJXNUCC-CTWCOEIASA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

482.3
MW (Da)
0.62
ALogP
9
HBA
4
HBD
131.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19IN6O3
MW 482.28
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.04

Activity Summary

Ki 11 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.06 8.28 0.9 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.19 7.38 6.4 7
Adenosine receptor A1
CHEMBL318
 Ki 8.09 8.09 8.1 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.55 7.55 28.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.87 nM 9.06 Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells 11708915
Adenosine receptor A2a Ki = 6.4 nM 8.19 Binding affinity against Q89D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A1 Ki = 8.1 nM 8.09 Binding affinity at rat brain Adenosine A1 receptor 11708915
Adenosine receptor A2a Ki = 18.0 nM 7.75 Binding affinity against T88D human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 28.0 nM 7.55 Binding affinity at rat brain Adenosine A2A receptor in CHO cells 11708915
Adenosine receptor A3 Ki = 32.0 nM 7.5 Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... 11708915
Adenosine receptor A2a Ki = 57.0 nM 7.24 Binding affinity against T88E human adenosine A2A receptor expressed in CHO cell... 14584936
Adenosine receptor A2a Ki = 64.0 nM 7.19 Binding affinity against H278E human adenosine A2A receptor expressed in CHO cel... 14584936
Adenosine receptor A2a Ki = 67.0 nM 7.17 Binding affinity against WT human adenosine A2A receptor expressed in CHO cells ... 14584936
Adenosine receptor A2a Ki = 88.0 nM 7.06 Binding affinity against S277E human adenosine A2A receptor expressed in CHO cel... 14584936
Adenosine receptor A2a Ki = 87.0 nM 7.06 Binding affinity against H278D human adenosine A2A receptor stably transfected i... 14584936

Literature References

PubMed DOI Target Context # Activities
14584936 10.1021/jm0300431 Adenosine receptor A2a 7
11708915 10.1021/jm010232o Adenosine receptor A3 3
11708915 10.1021/jm010232o Adenosine receptor A1 1
11708915 10.1021/jm010232o Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine