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Compound Detail

CHEMBL387921

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

Basic Information

ChEMBL ID CHEMBL387921
Phase Preclinical
Structure Type MOL
InChI Key JQUBXCDDRXAMLF-IXPVHAAZSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
2.71
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15Cl2N5O2S
MW 412.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.68

Activity Summary

Ki 5 meas. best 10.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 Ki 10.99 10.99 0.0 1
Adenosine receptor A3
CHEMBL256
 Ki 8.78 8.6375 1.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor delta Ki = 0.0102 nM 10.99 Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by ... 28799755
Adenosine receptor A3 Ki = 1.66 nM 8.78 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17555308
Adenosine receptor A3 Ki = 1.66 nM 8.78 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 21286238
Adenosine receptor A3 Ki = 1.66 nM 8.78 Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CH... 28799755
Adenosine receptor A3 Ki = 6.2 nM 8.21 Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH... 18811138

Literature References

PubMed DOI Target Context # Activities
17555308 10.1021/jm070259t Adenosine receptor A3 2
18811138 10.1021/jm8008647 Adenosine receptor A3 2
28799755 10.1021/acs.jmedchem.7b00805 Unchecked 2
17555308 10.1021/jm070259t Adenosine receptor A1 1
17555308 10.1021/jm070259t Adenosine receptor A2a 1
21286238 10.1021/ml1001823 Adenosine receptor A1 1
21286238 10.1021/ml1001823 Adenosine receptor A2a 1
21286238 10.1021/ml1001823 Adenosine receptor A3 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 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 A3 1

Data from ChEMBL 36 via Core Engine