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Compound Detail

CHEMBL413686

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O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413686
Phase Preclinical
Structure Type MOL
InChI Key QMJFSSNSVVHFPD-IXPVHAAZSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

503.8
MW (Da)
2.66
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClIN5O2S
MW 503.75
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.73

Activity Summary

Ki 17 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.47 6.975 3.4 2
Adenosine receptor A3
CHEMBL256
 Ki 8.38 8.38 4.2 5
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 7.97 7.97 10.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.47 6.47 341.0 4
Adenosine receptor A1
CHEMBL226
 Ki 5.6 5.6 2490.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma Ki = 3.42 nM 8.47 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by ... 28799755
Adenosine receptor A3 Ki = 4.16 nM 8.38 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308
Adenosine receptor A3 Ki = 4.16 nM 8.38 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 19375920
Adenosine receptor A3 Ki = 4.16 nM 8.38 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed CHO c... 20826090
Adenosine receptor A3 Ki = 4.16 nM 8.38 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 28799755
Adenosine receptor A3 Ki = 4.16 nM 8.38 Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in CHO cel... 33325691
Peroxisome proliferator-activated receptor delta Ki = 10.6 nM 7.97 Binding affinity to PPAR-delta (unknown origin) by TR-FRET assay 33325691
Adenosine receptor A2a Ki = 341.0 nM 6.47 Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... 17555308
Adenosine receptor A2a Ki = 341.0 nM 6.47 Displacement of [3H]CGS21680 from human recombinant adenosine A2a receptor expre... 19375920
Adenosine receptor A2a Ki = 341.0 nM 6.47 Displacement of [3H]CGS 21680 from human adenosine A2A receptor expressed HEK293... 20826090
Adenosine receptor A2a Ki = 341.0 nM 6.47 Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK2... 28799755
Adenosine receptor A1 Ki = 2490.0 nM 5.6 Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells 17555308
Adenosine receptor A1 Ki = 2490.0 nM 5.6 Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed ... 19375920
Adenosine receptor A1 Ki = 2490.0 nM 5.6 Displacement of [3H]R-PIA from human adenosine A1 receptor expressed CHO cells a... 20826090
Adenosine receptor A1 Ki = 2490.0 nM 5.6 Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes ... 28799755
Peroxisome proliferator-activated receptor gamma Ki = 3330.0 nM 5.48 Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay 33325691

Literature References

PubMed DOI Target Context # Activities
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor delta 5
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor gamma 4
17555308 10.1021/jm070259t Adenosine receptor A3 3
18811138 10.1021/jm8008647 Adenosine receptor A2b 2
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 2
28799755 10.1021/acs.jmedchem.7b00805 Peroxisome proliferator-activated receptor alpha 2
28799755 10.1021/acs.jmedchem.7b00805 Mus musculus 2
20826090 10.1016/j.bmc.2010.08.018 Adenosine receptor A2a 1
33325691 10.1021/acs.jmedchem.0c01874 Peroxisome proliferator-activated receptor delta 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A1 1
28799755 10.1021/acs.jmedchem.7b00805 Adenosine receptor A2a 1
22142423 10.1021/jm201229j Adenosine receptor A3 1
20826090 10.1016/j.bmc.2010.08.018 Adenosine receptor A3 1
17555308 10.1021/jm070259t Adenosine receptor A1 1
20826090 10.1016/j.bmc.2010.08.018 Adenosine receptor A1 1
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A2a 1
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A3 1
19375920 10.1016/j.bmc.2009.03.034 Adenosine receptor A1 1
18811138 10.1021/jm8008647 Adenosine receptor A3 1
17555308 10.1021/jm070259t Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine