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Compound Detail

CHEMBL2382425

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O=C(CCCc1ccccc1)Nc1nc2sccc2c(=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382425
Phase Preclinical
Structure Type MOL
InChI Key IYRBFSDYGUWBKM-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14N2O2S2
MW 330.43
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.72

Activity Summary

Ki 5 meas. best 7.45
IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.45 7.45 35.2 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.16 7.16 69.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.08 7.08 82.5 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.54 6.54 291.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.44 6.44 364.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.44 6.44 361.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.16 6.16 693.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 35.2 nM 7.45 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 23631427
Amine oxidase [flavin-containing] B IC50 = 69.7 nM 7.16 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Adenosine receptor A2a Ki = 82.5 nM 7.08 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 23631427
Amine oxidase [flavin-containing] B IC50 = 291.0 nM 6.54 Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ... 23631427
Adenosine receptor A2b Ki = 361.0 nM 6.44 Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres... 23631427
Adenosine receptor A1 Ki = 364.0 nM 6.44 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 23631427
Adenosine receptor A2a Ki = 693.0 nM 6.16 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 23631427

Literature References

PubMed DOI Target Context # Activities
23631427 10.1021/jm400336x Unchecked 4
23631427 10.1021/jm400336x Amine oxidase [flavin-containing] B 3
23631427 10.1021/jm400336x Adenosine receptor A2a 2
23631427 10.1021/jm400336x Adenosine receptor A1 2
23631427 10.1021/jm400336x Adenosine receptor A3 1
23631427 10.1021/jm400336x Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine