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Compound Detail

CHEMBL594625

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O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL594625
Phase Preclinical
Structure Type MOL
InChI Key PUEDTBNXXLQHND-GRXQJBFDSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

566.4
MW (Da)
2.05
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.33
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 C21H23IN6O3S
MW 566.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 9.77 9.77 0.2 1
Adenosine receptor A3
CHEMBL256
 Ki 8.93 8.93 1.2 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 8.58 8.58 2.6 1
Adenosine receptor A1
CHEMBL226
 Ki 7.63 7.63 23.6 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.91 6.91 122.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 0.17 nM 9.77 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by ... 28799755
Adenosine receptor A3 Ki = 1.17 nM 8.93 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 19879151
Adenosine receptor A3 Ki = 1.17 nM 8.93 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 28799755
Peroxisome proliferator-activated receptor delta Ki = 2.61 nM 8.58 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by ... 28799755
Adenosine receptor A1 Ki = 23.6 nM 7.63 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cell... 19879151
Adenosine receptor A1 Ki = 23.6 nM 7.63 Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes ... 28799755
Adenosine receptor A2a Ki = 122.0 nM 6.91 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO ... 19879151
Adenosine receptor A2a Ki = 122.0 nM 6.91 Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 28799755

Literature References

PubMed DOI Target Context # Activities
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 2
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A3 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A1 1
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A2a 1
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor delta 1
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor gamma 1
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor alpha 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A2a 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A1 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine