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Compound Detail

CHEMBL200732

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CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200732
Phase Preclinical
Structure Type MOL
InChI Key IRIUFVPPSHYZRM-PFHKOEEOSA-N
9
Targets
39
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
1.78
ALogP
9
HBA
4
HBD
125.2
PSA (Ų)
0.27
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 C18H18ClIN6O3S
MW 560.81
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

Ki 33 meas. best 9.8
EC50 5 meas. best 7.39
IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 9.8 9.8 0.2 1
Adenosine receptor A3
CHEMBL256
 Ki 9.42 9.42 0.4 11
Adenosine receptor A3
CHEMBL3360
 Ki 9.42 9.255 0.4 2
Adenosine receptor A3
CHEMBL256
 IC50 9.22 9.22 0.6 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 8.34 8.34 4.6 1
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 7.39 5.7133 41.1 3
Adenosine receptor A1
CHEMBL318
 Ki 6.85 6.85 140.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.71 6.71 193.0 8
Adenosine receptor A2a
CHEMBL251
 Ki 6.65 6.65 223.0 8
Adenosine receptor A2a
CHEMBL302
 Ki 6.46 6.46 348.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.33 5.33 4640.0 1
Unchecked
CHEMBL612545
 EC50 4.68 4.68 20800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 0.16 nM 9.8 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by ... 28799755
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]AB-MECA from human adenosine A3 receptor transfected in CH... 16392812
Adenosine receptor A3 Ki = 0.38 nM 9.42 Binding affinity to human adenosine A3 receptor 22142423
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed CHO c... 20826090
Adenosine receptor A3 Ki = 0.38 nM 9.42 Binding affinity to human adenosine A3 receptor 19879151
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 19879151
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 19375920
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 18811138
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [3H]ABMECA from human adenosine A3 receptor expressed in CHO cel... 18255292
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308
Adenosine receptor A3 Ki = 0.38 nM 9.42 Binding affinity for human Adenosine A3 receptor in CHO cells using [125I]-iodo-... 12930138
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 28799755
Adenosine receptor A3 Ki = 0.38 nM 9.42 Displacement of [125I]AB-MECA from rat A3AR transfected in CHO cell membrane ass... 37603705
Adenosine receptor A3 IC50 = 0.6 nM 9.22 Inhibitory concentration against human Adenosine A3 receptor mediated inhibition... 12930138
Adenosine receptor A3 Ki = 0.82 nM 9.09 Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO ... 18811138
Peroxisome proliferator-activated receptor gamma Ki = 4.6 nM 8.34 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARgamma LBD by ... 28799755
Peroxisome proliferator-activated receptor delta EC50 = 41.1 nM 7.39 Competitive binding affinity to GST-tagged human PPARdelta LBD incubated for 1 t... 31806266
Adenosine receptor A1 Ki = 140.0 nM 6.85 Binding affinity for rat Adenosine A1 receptor in CHO cells using [3H]N6-(R)-phe... 12930138
Adenosine receptor A1 Ki = 193.0 nM 6.71 Binding affinity for human Adenosine A1 receptor in CHO cells using [3H]N6-(R)-p... 12930138
Adenosine receptor A1 Ki = 193.0 nM 6.71 Displacement of [3H]R-PIA from human adenosine A1 receptor transfected in CHO ce... 16392812

Literature References

PubMed DOI Target Context # Activities
19879151 10.1016/j.bmc.2009.10.011 Adenosine receptor A3 3
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor gamma 3
31806266 10.1016/j.bmc.2019.115226 Peroxisome proliferator-activated receptor delta 3
12930138 10.1021/jm034098e Adenosine receptor A1 2
28380296 10.1021/acs.jmedchem.7b00241 Unchecked 2
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 2
18811138 10.1021/jm8008647 Adenosine receptor A3 2
17555308 10.1021/jm070259t Adenosine receptor A3 2
16392812 10.1021/jm050595e Adenosine receptor A3 2
12930138 10.1021/jm034098e Adenosine receptor A2a 2
12930138 10.1021/jm034098e Adenosine receptor A3 2
17555308 10.1021/jm070259t Adenosine receptor A2a 1
17555308 10.1021/jm070259t Adenosine receptor A1 1
18255292 10.1016/j.bmcl.2008.01.070 Adenosine receptor A2a 1
18255292 10.1016/j.bmcl.2008.01.070 Adenosine receptor A3 1
18811138 10.1021/jm8008647 Adenosine receptor A1 1
18811138 10.1021/jm8008647 Adenosine receptor A2a 1
16392812 10.1021/jm050595e 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 A2a 1

Data from ChEMBL 36 via Core Engine