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Compound Detail

CHEMBL522152

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CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522152
Phase Preclinical
Structure Type MOL
InChI Key GWXXZRJKZRKCOK-MOROJQBDSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

526.4
MW (Da)
1.12
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19IN6O3S
MW 526.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

Ki 14 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.6 9.58 0.2 4
Adenosine receptor A3
CHEMBL3360
 Ki 8.73 8.73 1.9 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 8.6 8.6 2.5 1
Adenosine receptor A1
CHEMBL226
 Ki 7.76 7.715 17.3 4
Adenosine receptor A2a
CHEMBL251
 Ki 6.32 6.32 475.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.25 nM 9.6 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 18811138
Adenosine receptor A3 Ki = 0.25 nM 9.6 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 19879151
Adenosine receptor A3 Ki = 0.25 nM 9.6 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 28380296
Adenosine receptor A3 Ki = 0.3 nM 9.52 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 28799755
Adenosine receptor A3 Ki = 1.86 nM 8.73 Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO ... 18811138
Adenosine receptor A3 Ki = 1.86 nM 8.73 Binding affinity to rat adenosine A3 receptor 19879151
Peroxisome proliferator-activated receptor delta Ki = 2.54 nM 8.6 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by ... 28799755
Adenosine receptor A1 Ki = 17.3 nM 7.76 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 18811138
Adenosine receptor A1 Ki = 20.2 nM 7.7 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cell... 19879151
Adenosine receptor A1 Ki = 20.2 nM 7.7 Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cell... 28380296
Adenosine receptor A1 Ki = 20.2 nM 7.7 Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes ... 28799755
Adenosine receptor A2a Ki = 475.0 nM 6.32 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO ... 19879151
Adenosine receptor A2a Ki = 475.0 nM 6.32 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 28380296
Adenosine receptor A2a Ki = 475.0 nM 6.32 Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 28799755

Literature References

PubMed DOI Target Context # Activities
18811138 10.1021/jm8008647 Adenosine receptor A3 3
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A3 3
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor delta 3
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A3 2
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor gamma 2
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 2
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor alpha 2
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A1 1
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor alpha 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A3 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A1 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A2a 1
28799755 10.1021/acs.jmedchem.7b00805 Mus musculus 1
18811138 10.1021/jm8008647 Adenosine receptor A1 1
28380296 10.1021/acs.jmedchem.7b00241 Adenosine receptor A2a 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptors; A1 & A3 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A2a 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A1 1
18811138 10.1021/jm8008647 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine